[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C19H14BrF2N2O7PS2 — CID 168955213

IUPAC[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)c(C#N)c1
InChIInChI=1S/C19H14BrF2N2O7PS2/c1-34(29,30)12-3-2-9(11(4-12)7-23)8-31-14-6-10(18(24)25)5-13-15(20)17(33-16(13)14)19(21,22)32(26,27)28/h2-6H,8H2,1H3,(H2,24,25)(H2,26,27,28)
InChIKeyVLRCQXLUVXXERA-UHFFFAOYSA-N
MW595.34 g/mol
LogP3.84
Rot. Bonds7

About [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955213) has the molecular formula C19H14BrF2N2O7PS2 and a molecular weight of 595.34 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955213
Molecular FormulaC19H14BrF2N2O7PS2
Molecular Weight595.34 g/mol
Exact Mass593.91
IUPAC Name[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)c(C#N)c1
InChIInChI=1S/C19H14BrF2N2O7PS2/c1-34(29,30)12-3-2-9(11(4-12)7-23)8-31-14-6-10(18(24)25)5-13-15(20)17(33-16(13)14)19(21,22)32(26,27)28/h2-6H,8H2,1H3,(H2,24,25)(H2,26,27,28)
InChIKeyVLRCQXLUVXXERA-UHFFFAOYSA-N
XLogP3.84
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.34
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955213) is [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CS(=O)(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)c(C#N)c1.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VLRCQXLUVXXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N2O7PS2/c1-34(29,30)12-3-2-9(11(4-12)7-23)8-31-14-6-10(18(24)25)5-13-15(20)17(33-16(13)14)19(21,22)32(26,27)28/h2-6H,8H2,1H3,(H2,24,25)(H2,26,27,28).
What are the key properties of [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 595.34 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).