ISDA: 9ZMG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3C

IUPAC Name: [(3-bromo-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl)di(fluoro)methyl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccnn1)c1ccc2sccc2c1

InChI: InChI=1S/C14H11N3OS/c18-14(15-9-12-2-1-6-16-17-12)11-3-4-13-10(8-11)5-7-19-13/h1-8H,9H2,(H,15,18)

InChI Key: FLIZRULQCIKNRQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 Br F2 N3 O4 P S

Molecular weight: 478.205

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(3-bromo-5-{[(pyridazin-3-yl)methyl]carbamoyl}-1-benzothiophen-2-yl)di(fluoro)methyl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	[[3-bromanyl-5-(pyridazin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-bis(fluoranyl)methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)C(F)(F)c1sc2ccc(cc2c1Br)C(=O)NCc1cccnn1
InChI	InChI	1.06	InChI=1S/C15H11BrF2N3O4PS/c16-12-10-6-8(14(22)19-7-9-2-1-5-20-21-9)3-4-11(10)27-13(12)15(17,18)26(23,24)25/h1-6H,7H2,(H,19,22)(H2,23,24,25)
InChIKey	InChI	1.06	KCQUQDBKMRSDOO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)C(F)(F)c1sc2ccc(cc2c1Br)C(=O)NCc3cccnn3
SMILES	CACTVS	3.385	O[P](O)(=O)C(F)(F)c1sc2ccc(cc2c1Br)C(=O)NCc3cccnn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(nnc1)CNC(=O)c2ccc3c(c2)c(c(s3)C(F)(F)P(=O)(O)O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(nnc1)CNC(=O)c2ccc3c(c2)c(c(s3)C(F)(F)P(=O)(O)O)Br