5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid

C15H10ClNO2S2 — CID 134460866

IUPAC5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NSc3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C15H10ClNO2S2/c16-10-1-4-12(5-2-10)21-17-11-3-6-13-9(7-11)8-14(20-13)15(18)19/h1-8,17H,(H,18,19)
InChIKeyQUQUTUGPGDKAJX-UHFFFAOYSA-N
MW335.84 g/mol
LogP5.37
Rot. Bonds4

About 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid

5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid (PubChem CID 134460866) has the molecular formula C15H10ClNO2S2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
PubChem CID134460866
Molecular FormulaC15H10ClNO2S2
Molecular Weight335.84 g/mol
Exact Mass334.98
IUPAC Name5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NSc3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C15H10ClNO2S2/c16-10-1-4-12(5-2-10)21-17-11-3-6-13-9(7-11)8-14(20-13)15(18)19/h1-8,17H,(H,18,19)
InChIKeyQUQUTUGPGDKAJX-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.84
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid (CID 134460866) is 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(NSc3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is QUQUTUGPGDKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S2/c16-10-1-4-12(5-2-10)21-17-11-3-6-13-9(7-11)8-14(20-13)15(18)19/h1-8,17H,(H,18,19).
What are the key properties of 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 335.84 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 134460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).