4-chloro-2-(thiophene-2-carbonylamino)benzoic acid

C12H8ClNO3S — CID 777048

IUPAC4-chloro-2-(thiophene-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
InChIKeyZMIWMDASNXKBEN-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.35
Rot. Bonds3

About 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid

4-chloro-2-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 777048) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(thiophene-2-carbonylamino)benzoic acid
PubChem CID777048
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name4-chloro-2-(thiophene-2-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
InChIKeyZMIWMDASNXKBEN-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid (CID 777048) is 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1cccs1.
What is the InChIKey of 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is ZMIWMDASNXKBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17).
What are the key properties of 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid?
4-chloro-2-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 281.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).