ISDA: 9VYP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU1

IUPAC Name: 2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)thieno[3,2-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1

InChI: InChI=1S/C13H9N5S/c1-2-10-8(6-16-18-10)5-9(1)17-13-12-11(3-4-19-12)14-7-15-13/h1-7H,(H,16,18)(H,14,15,17)

InChI Key: XSQGLTMKLDESOY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 Cl N5 S

Molecular weight: 329.807

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)thieno[3,2-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12ClN5S/c1-20(10-3-4-12-9(7-10)8-17-21(12)2)14-13-11(5-6-22-13)18-15(16)19-14/h3-8H,1-2H3
InChIKey	InChI	1.06	VDZKCBYFABJUIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4ccsc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4ccsc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(ccs4)nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(ccs4)nc(n3)Cl