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

C15H15F5NO7PS2 — CID 168955091

IUPAC[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCOc1cc(C(N)=O)cc2c(C(F)(F)F)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H15F5NO7PS2/c1-31(26,27)4-2-3-28-9-6-7(13(21)22)5-8-10(14(16,17)18)12(30-11(8)9)15(19,20)29(23,24)25/h5-6H,2-4H2,1H3,(H2,21,22)(H2,23,24,25)
InChIKeyDIUZJDCNEHZMBR-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.06
Rot. Bonds8

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

[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955091) has the molecular formula C15H15F5NO7PS2 and a molecular weight of 511.38 g/mol. Its IUPAC name is [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955091
Molecular FormulaC15H15F5NO7PS2
Molecular Weight511.38 g/mol
Exact Mass510.99
IUPAC Name[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCOc1cc(C(N)=O)cc2c(C(F)(F)F)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H15F5NO7PS2/c1-31(26,27)4-2-3-28-9-6-7(13(21)22)5-8-10(14(16,17)18)12(30-11(8)9)15(19,20)29(23,24)25/h5-6H,2-4H2,1H3,(H2,21,22)(H2,23,24,25)
InChIKeyDIUZJDCNEHZMBR-UHFFFAOYSA-N
XLogP3.06
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.06
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)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955091) is [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CS(=O)(=O)CCCOc1cc(C(N)=O)cc2c(C(F)(F)F)c(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is DIUZJDCNEHZMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5NO7PS2/c1-31(26,27)4-2-3-28-9-6-7(13(21)22)5-8-10(14(16,17)18)12(30-11(8)9)15(19,20)29(23,24)25/h5-6H,2-4H2,1H3,(H2,21,22)(H2,23,24,25).
What are the key properties of [[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[5-carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 511.38 g/mol, XLogP of 3.06, 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)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).