ISDA: 9QRA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9H

IUPAC Name: 1-(4-methylphenyl)-2-(2-methylsulfanylimidazol-1-yl)ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1ccnc1)c1ccccc1

InChI: InChI=1S/C11H10N2O/c14-11(8-13-7-6-12-9-13)10-4-2-1-3-5-10/h1-7,9H,8H2

InChI Key: CVJNXVLQSKPUGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N2 O S

Molecular weight: 246.328

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-methylphenyl)-2-(2-methylsulfanylimidazol-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14N2OS/c1-10-3-5-11(6-4-10)12(16)9-15-8-7-14-13(15)17-2/h3-8H,9H2,1-2H3
InChIKey	InChI	1.06	ZQICEWOJASLVIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nccn1CC(=O)c2ccc(C)cc2
SMILES	CACTVS	3.385	CSc1nccn1CC(=O)c2ccc(C)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)Cn2ccnc2SC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)Cn2ccnc2SC