1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-[(2E)-4-nitroso-2-(5H-thieno[3,2-c]pyridin-6-ylidene)chromen-6-yl]propyl]morpholine

2.1.2 InChI

InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,24H,1-2,6-10H2/b22-20+

2.1.3 InChI Key

XHRLGFLGWZIPEE-LSDHQDQOSA-N

2.1.4 Canonical SMILES

C1COCCN1CCCC2=CC3=C(C=C2)OC(=C4C=C5C(=CN4)C=CS5)C=C3N=O

2.1.5 Isomeric SMILES

C1COCCN1CCCC2=CC3=C(C=C2)O/C(=C/4\C=C5C(=CN4)C=CS5)/C=C3N=O

2.2 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₃N₃O₃S
Molecular Weight	421.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	421.14601278 g/mol
Monoisotopic Mass	421.14601278 g/mol
Topological Polar Surface Area	88.5 A^2
Heavy Atom Count	30
Formal Charge	0
Complexity	839
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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