ISDA: 3S8X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E59

IUPAC Name: 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1nccc(=O)[nH]1)c1ccccc1

InChI: InChI=1S/C12H10N2O2S/c15-10(9-4-2-1-3-5-9)8-17-12-13-7-6-11(16)14-12/h1-7H,8H2,(H,13,14,16)

InChI Key: VJLORWRQIUWAPI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N3 O4 S2

Molecular weight: 339.390

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits	1.7.2	4-[2-[(4-methyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=C(N=C(SCC(=O)c1ccc(cc1)S(=O)(=O)N)N2)C
InChI	InChI	1.03	InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
InChIKey	InChI	1.03	UZGWPPSMIYIVBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O
SMILES	CACTVS	3.370	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.2	CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL2010988
PubChem	135566571