ISDA: 28ZR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1J

IUPAC Name: 2-[(2S)-1-[4-(propan-2-ylamino)phenyl]propan-2-yl]sulfanylpyridine-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: C18 H22 N2 O2 S

Molecular weight: 330.444

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(2~{S})-1-[4-(propan-2-ylamino)phenyl]propan-2-yl]sulfanylpyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22N2O2S/c1-12(2)20-15-8-6-14(7-9-15)11-13(3)23-17-16(18(21)22)5-4-10-19-17/h4-10,12-13,20H,11H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKey	InChI	1.06	QIMRQFOMCMPNJR-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ccc(C[C@H](C)Sc2ncccc2C(O)=O)cc1
SMILES	CACTVS	3.385	CC(C)Nc1ccc(C[CH](C)Sc2ncccc2C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](Cc1ccc(cc1)NC(C)C)Sc2c(cccn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Nc1ccc(cc1)CC(C)Sc2c(cccn2)C(=O)O