CAS 147086-83-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide

2.1.2 InChI

InChI=1S/C10H13NO3S2/c1-6-5-9(11-7(2)12)8-3-4-15-10(8)16(6,13)14/h3-4,6,9H,5H2,1-2H3,(H,11,12)/t6-,9-/m0/s1

2.1.3 InChI Key

WJXLCNFSFHSWMJ-RCOVLWMOSA-N

2.1.4 Canonical SMILES

CC1CC(C2=C(S1(=O)=O)SC=C2)NC(=O)C

2.1.5 Isomeric SMILES

C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC=C2)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147086-83-7

2. (4s-trans)-n-(5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl)-acetamide

3. N-(6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7l6-thieno[2,3-b]thiopyran-4-yl)-acetamide

4. Acetamide, N-(5,6-dihydro-6-methyl-7,7-dioxido-4h-thieno[2,3-b]thiopyran-4-yl)-, (4s-trans)- (9ci)

5. Schembl12315839

6. Bcp11926

7. Akos015895957

8. N-((4s,6s)-6-methyl-7,7-dioxido-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-yl)acetamide

9. Ac-22717

10. Z2050039908

11. (4s)-5,6-dihydro-4-(acetylamino)-6alpha-methyl-4h-thieno[2,3-b]thiopyran 7,7-dioxide

12. N-[(2s,4s)-2-methyl-1,1-dioxo-2h,3h,4h-1-thieno[2,3-b]thiopyran-4-yl]acetamide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₃S₂
Molecular Weight	259.3 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	99.9
Heavy Atom Count	16
Formal Charge	0
Complexity	387
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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