ISDA: 28ZP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1H

IUPAC Name: 2-[2-[4-(propan-2-ylamino)phenyl]ethylsulfanyl]pyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCSc2ccccn2)cc1

InChI: InChI=1S/C13H13NS/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13/h1-8,10H,9,11H2

InChI Key: HJGDOSWJFWRUAG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N2 O2 S

Molecular weight: 316.418

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[4-(propan-2-ylamino)phenyl]ethylsulfanyl]pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20N2O2S/c1-12(2)19-14-7-5-13(6-8-14)9-11-22-16-15(17(20)21)4-3-10-18-16/h3-8,10,12,19H,9,11H2,1-2H3,(H,20,21)
InChIKey	InChI	1.06	HPNDHFYJKVRSNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ccc(CCSc2ncccc2C(O)=O)cc1
SMILES	CACTVS	3.385	CC(C)Nc1ccc(CCSc2ncccc2C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Nc1ccc(cc1)CCSc2c(cccn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Nc1ccc(cc1)CCSc2c(cccn2)C(=O)O