ISDA: 14VA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DOD

IUPAC Name: 4-(methylsulfanyl)-1,5-dihydro-2H-cyclopenta[d]pyrimidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ncc2c([nH]1)C=CC2

InChI: InChI=1S/C7H6N2O/c10-7-8-4-5-2-1-3-6(5)9-7/h1,3-4H,2H2,(H,8,9,10)

InChI Key: KIKSCUQSDANJIT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 N2 O S

Molecular weight: 180.227

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-(methylsulfanyl)-1,5-dihydro-2H-cyclopenta[d]pyrimidin-2-one
OpenEye OEToolkits	3.1.0.0	4-methylsulfanyl-1,5-dihydrocyclopenta[d]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSC1=NC(=O)NC=2C=CCC=21
InChI	InChI	1.06	InChI=1S/C8H8N2OS/c1-12-7-5-3-2-4-6(5)9-8(11)10-7/h2,4H,3H2,1H3,(H,9,10,11)
InChIKey	InChI	1.06	KDOKCBRZLDKPAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSC1=NC(=O)NC2=C1CC=C2
SMILES	CACTVS	3.385	CSC1=NC(=O)NC2=C1CC=C2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSC1=NC(=O)NC2=C1CC=C2
SMILES	OpenEye OEToolkits	3.1.0.0	CSC1=NC(=O)NC2=C1CC=C2