ISDA: 28ZS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1K

IUPAC Name: 2-[(1R)-1-phenyl-2-[4-(propan-2-ylamino)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[C@@H](Sc2ccccn2)c2ccccc2)cc1

InChI: InChI=1S/C19H17NS/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)21-19-13-7-8-14-20-19/h1-14,18H,15H2/t18-/m1/s1

InChI Key: AFDWGYVKXKMULZ-GOSISDBHSA-N

Physiochemical Descriptor:

Formula: C23 H24 N2 O2 S

Molecular weight: 392.514

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N2O2S/c1-16(2)25-19-12-10-17(11-13-19)15-21(18-7-4-3-5-8-18)28-22-20(23(26)27)9-6-14-24-22/h3-14,16,21,25H,15H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKey	InChI	1.06	PMGINGFEKNVNTN-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1ccc(C[C@@H](Sc2ncccc2C(O)=O)c3ccccc3)cc1
SMILES	CACTVS	3.385	CC(C)Nc1ccc(C[CH](Sc2ncccc2C(O)=O)c3ccccc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Nc1ccc(cc1)C[C@H](c2ccccc2)Sc3c(cccn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Nc1ccc(cc1)CC(c2ccccc2)Sc3c(cccn3)C(=O)O