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

C14H16F2NO7PS2 — CID 168954792

IUPAC[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCOc1cc(C(N)=O)cc2cc(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C14H16F2NO7PS2/c1-27(22,23)4-2-3-24-10-6-9(13(17)18)5-8-7-11(26-12(8)10)14(15,16)25(19,20)21/h5-7H,2-4H2,1H3,(H2,17,18)(H2,19,20,21)
InChIKeyTTZPIGXYCURYPV-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.04
Rot. Bonds8

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

[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954792) has the molecular formula C14H16F2NO7PS2 and a molecular weight of 443.39 g/mol. Its IUPAC name is [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954792
Molecular FormulaC14H16F2NO7PS2
Molecular Weight443.39 g/mol
Exact Mass443.01
IUPAC Name[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCOc1cc(C(N)=O)cc2cc(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C14H16F2NO7PS2/c1-27(22,23)4-2-3-24-10-6-9(13(17)18)5-8-7-11(26-12(8)10)14(15,16)25(19,20)21/h5-7H,2-4H2,1H3,(H2,17,18)(H2,19,20,21)
InChIKeyTTZPIGXYCURYPV-UHFFFAOYSA-N
XLogP2.04
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954792) is [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CS(=O)(=O)CCCOc1cc(C(N)=O)cc2cc(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is TTZPIGXYCURYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2NO7PS2/c1-27(22,23)4-2-3-24-10-6-9(13(17)18)5-8-7-11(26-12(8)10)14(15,16)25(19,20)21/h5-7H,2-4H2,1H3,(H2,17,18)(H2,19,20,21).
What are the key properties of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 443.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).