ISDA: 9SLD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOJ

IUPAC Name: 4-chloranyl-~{N}-(6-methyl-2-thiophen-2-yl-imidazo[1,2-a]pyridin-3-yl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccccc1

InChI: InChI=1S/C18H13N3OS/c22-18(13-7-2-1-3-8-13)20-17-16(14-9-6-12-23-14)19-15-10-4-5-11-21(15)17/h1-12H,(H,20,22)

InChI Key: VERRNGZGQJKUJC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H14 Cl N3 O S

Molecular weight: 367.852

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-chloranyl-~{N}-(6-methyl-2-thiophen-2-yl-imidazo[1,2-a]pyridin-3-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H14ClN3OS/c1-12-4-9-16-21-17(15-3-2-10-25-15)18(23(16)11-12)22-19(24)13-5-7-14(20)8-6-13/h2-11H,1H3,(H,22,24)
InChIKey	InChI	1.06	GVTBBTIQMDBGNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2nc(c(NC(=O)c3ccc(Cl)cc3)n2c1)c4sccc4
SMILES	CACTVS	3.385	Cc1ccc2nc(c(NC(=O)c3ccc(Cl)cc3)n2c1)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2nc(c(n2c1)NC(=O)c3ccc(cc3)Cl)c4cccs4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2nc(c(n2c1)NC(=O)c3ccc(cc3)Cl)c4cccs4