[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid

C10H7BrF2NO4PS — CID 118343178

IUPAC[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2s1
InChIInChI=1S/C10H7BrF2NO4PS/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyDHLBWJGWTKFHHO-UHFFFAOYSA-N
MW386.11 g/mol
LogP2.99
Rot. Bonds3

About [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid

[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid (PubChem CID 118343178) has the molecular formula C10H7BrF2NO4PS and a molecular weight of 386.11 g/mol. Its IUPAC name is [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
PubChem CID118343178
Molecular FormulaC10H7BrF2NO4PS
Molecular Weight386.11 g/mol
Exact Mass384.90
IUPAC Name[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2s1
InChIInChI=1S/C10H7BrF2NO4PS/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyDHLBWJGWTKFHHO-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'}

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Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid (CID 118343178) is [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid is NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2s1.
What is the InChIKey of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid?
The InChIKey is DHLBWJGWTKFHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2NO4PS/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18).
What are the key properties of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid?
[(6-bromo-2-carbamoyl-1-benzothiophen-5-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 [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 118343178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).