ISDA: 9ZMF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3B

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sccc2c1

InChI: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key: FCEHBMOGCRZNNI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H7 Br F2 N O4 P S

Molecular weight: 386.106

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1cc2c(cc1)sc(c2Br)C(F)(F)P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C10H7BrF2NO4PS/c11-7-5-3-4(9(14)15)1-2-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKey	InChI	1.06	RAFXEGRBNNBOQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1ccc2sc(c(Br)c2c1)C(F)(F)[P](O)(O)=O
SMILES	CACTVS	3.385	NC(=O)c1ccc2sc(c(Br)c2c1)C(F)(F)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1C(=O)N)c(c(s2)C(F)(F)P(=O)(O)O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1C(=O)N)c(c(s2)C(F)(F)P(=O)(O)O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	168954932