4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid

C14H13ClN2O3S — CID 61191026

IUPAC4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c15-9-3-4-11(13(18)19)12(8-9)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyGJUKXBITKMSFNS-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.46
Rot. Bonds5

About 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid

4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (PubChem CID 61191026) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
PubChem CID61191026
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCc1cccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c15-9-3-4-11(13(18)19)12(8-9)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyGJUKXBITKMSFNS-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-fluoro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
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2-amino-4-chloro-N-(2-thiophen-2-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid (CID 61191026) is 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is O=C(NCCc1cccs1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The InChIKey is GJUKXBITKMSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-9-3-4-11(13(18)19)12(8-9)17-14(20)16-6-5-10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid?
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid has a molecular weight of 324.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).