ISDA: 13CU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFC

IUPAC Name: N-(3-{[(pyridin-2-yl)sulfanyl]methyl}phenyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CSc2ccccn2)cc1

InChI: InChI=1S/C12H11NS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2

InChI Key: SWFLBDIRSHVBOA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 Cl N2 O S

Molecular weight: 292.784

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-chloro-N-(3-{[(pyridin-2-yl)sulfanyl]methyl}phenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-chloranyl-~{N}-[3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	ClCC(=O)Nc1cccc(CSc2ccccn2)c1
InChI	InChI	1.06	InChI=1S/C14H13ClN2OS/c15-9-13(18)17-12-5-3-4-11(8-12)10-19-14-6-1-2-7-16-14/h1-8H,9-10H2,(H,17,18)
InChIKey	InChI	1.06	OYHVKCOATSONJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)Nc1cccc(CSc2ccccn2)c1
SMILES	CACTVS	3.385	ClCC(=O)Nc1cccc(CSc2ccccn2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)SCc2cccc(c2)NC(=O)CCl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)SCc2cccc(c2)NC(=O)CCl