[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

C10H7BrF2NO4PS — CID 168954774

IUPAC[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C10H7BrF2NO4PS/c11-7-5-2-1-4(9(14)15)3-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyRIXJCCVJHHGJGU-UHFFFAOYSA-N
MW386.11 g/mol
LogP2.99
Rot. Bonds3

About [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid

[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (PubChem CID 168954774) has the molecular formula C10H7BrF2NO4PS and a molecular weight of 386.11 g/mol. Its IUPAC name is [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
PubChem CID168954774
Molecular FormulaC10H7BrF2NO4PS
Molecular Weight386.11 g/mol
Exact Mass384.90
IUPAC Name[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1
InChIInChI=1S/C10H7BrF2NO4PS/c11-7-5-2-1-4(9(14)15)3-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyRIXJCCVJHHGJGU-UHFFFAOYSA-N
XLogP2.99
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (CID 168954774) is [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is NC(=O)c1ccc2c(Br)c(C(F)(F)P(=O)(O)O)sc2c1.
What is the InChIKey of [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The InChIKey is RIXJCCVJHHGJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2NO4PS/c11-7-5-2-1-4(9(14)15)3-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18).
What are the key properties of [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
[(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid has a molecular weight of 386.11 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).