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

C13H11ClN2O3S — CID 61195227

IUPAC4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeyAUGGYFWLFKFMMZ-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.42
Rot. Bonds4

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

4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 61195227) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID61195227
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeyAUGGYFWLFKFMMZ-UHFFFAOYSA-N
XLogP3.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906
4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 63283499
1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47173526
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid
CID 63240493
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
1-(3-chloro-2-methyl-4-pyridinyl)-3-(thiophen-2-ylmethyl)urea
CID 86789194
5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244723
5-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
CID 154103735
1-(2,6-diethylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47195993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid (CID 61195227) is 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1cccs1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is AUGGYFWLFKFMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-8-3-4-10(12(17)18)11(6-8)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid?
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 310.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61195227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).