[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C12H8BrF2N2O5PS — CID 175683222

IUPAC[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#CCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C12H8BrF2N2O5PS/c13-8-6-3-5(11(17)18)4-7(22-2-1-16)9(6)24-10(8)12(14,15)23(19,20)21/h3-4H,2H2,(H2,17,18)(H2,19,20,21)
InChIKeyVCHUVBOJPRHHGT-UHFFFAOYSA-N
MW441.15 g/mol
LogP2.89
Rot. Bonds5

About [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683222) has the molecular formula C12H8BrF2N2O5PS and a molecular weight of 441.15 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683222
Molecular FormulaC12H8BrF2N2O5PS
Molecular Weight441.15 g/mol
Exact Mass439.90
IUPAC Name[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#CCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C12H8BrF2N2O5PS/c13-8-6-3-5(11(17)18)4-7(22-2-1-16)9(6)24-10(8)12(14,15)23(19,20)21/h3-4H,2H2,(H2,17,18)(H2,19,20,21)
InChIKeyVCHUVBOJPRHHGT-UHFFFAOYSA-N
XLogP2.89
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683222) is [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is N#CCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VCHUVBOJPRHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N2O5PS/c13-8-6-3-5(11(17)18)4-7(22-2-1-16)9(6)24-10(8)12(14,15)23(19,20)21/h3-4H,2H2,(H2,17,18)(H2,19,20,21).
What are the key properties of [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 441.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).