ISDA: 6T2K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M9K

IUPAC Name: 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2scc(C3CC3)c2n1

InChI: InChI=1S/C9H8N2S/c1-2-6(1)7-4-12-8-3-10-5-11-9(7)8/h3-6H,1-2H2

InChI Key: IBEDLXDVECNGKB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H9 Cl N2 O2 S2

Molecular weight: 300.784

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
InChIKey	InChI	1.03	LJYRIWUQISYYHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
SMILES	CACTVS	3.385	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3

Chemical Database Mapping