ISDA: 4JNK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZHK

IUPAC Name: (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1

InChI: InChI=1S/C18H15N3O2S/c22-16-11-15(13-7-3-1-4-8-13)20-18(21-16)24-12-17(23)19-14-9-5-2-6-10-14/h1-11H,12H2,(H,19,23)(H,20,21,22)

InChI Key: FYNXMRMMHIZSOV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H15 Cl2 N5 O4 S2

Molecular weight: 524.400

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
OpenEye OEToolkits	1.7.6	(2R)-2-[[5-cyano-4-(3,4-dichlorophenyl)-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3
InChI	InChI	1.03	InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1
InChIKey	InChI	1.03	YDJOCTZRWDYNJT-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
SMILES	CACTVS	3.385	C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	135566818
ZINC	ZINC000096269986