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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

2 API Suppliers
2 USDMF

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Chemistry

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Also known as: 76535-71-2, 77590-92-2, J4am5d708g, 37 162 r.p., 37-162-rp, 37 162 r.p

Molecular Formula

C₂₂H₂₂ClN₅O₄S₂

Molecular Weight

520.0 g/mol

InChI Key

IBAUKGNDWVSETP-UHFFFAOYSA-N

FDA UNII

J4AM5D708G

1 2D Structure

Suproclone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3

2.1.3 InChI Key

IBAUKGNDWVSETP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

2.2 Other Identifiers

2.2.1 UNII

J4AM5D708G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 76535-71-2

2. 77590-92-2

3. J4am5d708g

4. 37 162 R.p.

5. 37-162-rp

6. 37 162 R.p

7. Suproclona

8. Suproclonum

9. Suproclone [usan:inn]

10. Einecs 278-486-0

11. Unii-j4am5d708g

12. Rp 37162

13. Suproclone [inn]

14. Suproclone (usan/inn)

15. Suproclone [usan]

16. Schembl113028

17. Chembl2105531

18. Dtxsid00868445

19. Zinc01481925

20. (+-)-6-(7-chlor-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5h-1,4-dithiixino(2,3-c)pyrrol-5-yl 4-propionyl-1-piperazincarboxylat

21. 37162-rp

22. 4-propinyl-1-piperazincarbonsaeure, Ester Mit (+-)-6-(7-chlor-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-hydroxy-5h-4-dithiino(2,3-c)pyrrol-5-on

23. 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5h-1,4-dithiino(2,3-c)pyrrol-5-yl 4-propionylpiperazine-1-carboxylate

24. Rp-37162

25. D05975

26. Q7645151

27. 1-piperazinecarboxylic Acid, 4-(1-oxopropyl)-, 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5h-1,4-dithiino(2,3-c)pyrrol-5-yl Ester, (+-)-

28. 4-(1-oxopropyl)-1-piperazinecarboxylic Acid [6-(7-chloro-1,8-naphtyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5h-1,4-dithiino[2,3-c]pyrrol]-5-yl Ester

29. 4-propionyl-1-piperazinecarboxylic Acid, Ester With (+-)-6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-hydroxy-5h-p-dithiino(2,3-c)pyrrol-5-one

30. 6-(7-chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5h-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-propanoylpiperazine-1-carboxylate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂ClN₅O₄S₂
Molecular Weight	520.0 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	519.0801742 g/mol
Monoisotopic Mass	519.0801742 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	868
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1