ISDA: 6T2H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M9N

IUPAC Name: 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(s1)NCNC2

InChI: InChI=1S/C6H8N2S/c1-2-9-6-5(1)3-7-4-8-6/h1-2,7-8H,3-4H2

InChI Key: RZTAPWXAANENGJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 Cl N2 O2 S2

Molecular weight: 278.779

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1
InChIKey	InChI	1.03	YXTHLXJCVDULSY-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc2NCN[C@@H](SCC(O)=O)c2c1Cl
SMILES	CACTVS	3.385	Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2c(s1)NCN[C@H]2SCC(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2c(s1)NCNC2SCC(=O)O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	145946081