ISDA: 9ZBA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1E

IUPAC Name: {[(2-{3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1cccc(-c2ncc3ccsc3n2)c1

InChI: InChI=1S/C19H13N3OS/c23-18(21-16-7-2-1-3-8-16)14-6-4-5-13(11-14)17-20-12-15-9-10-24-19(15)22-17/h1-12H,(H,21,23)

InChI Key: RURNYJCLCQJAJA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 F N4 O8 P2 S

Molecular weight: 568.408

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 6

Rotatable Bonds: 13

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{[(2-{3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits	3.1.0.0	[[[2-[3-[(3-fluoranyl-4-methoxy-phenyl)carbamoyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc(cc1F)NC(=O)c1cccc(c1)c1nc(NC(P(=O)(O)O)P(=O)(O)O)c2ccsc2n1
InChI	InChI	1.06	InChI=1S/C21H19FN4O8P2S/c1-34-16-6-5-13(10-15(16)22)23-19(27)12-4-2-3-11(9-12)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)
InChIKey	InChI	1.06	XPPGEOUCUMGOGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)c2cccc(c2)c3nc(NC([P](O)(O)=O)[P](O)(O)=O)c4ccsc4n3)cc1F
SMILES	CACTVS	3.385	COc1ccc(NC(=O)c2cccc(c2)c3nc(NC([P](O)(O)=O)[P](O)(O)=O)c4ccsc4n3)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1F)NC(=O)c2cccc(c2)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1F)NC(=O)c2cccc(c2)c3nc(c4ccsc4n3)NC(P(=O)(O)O)P(=O)(O)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4577077
PubChem	153290116