5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

C13H11ClN2O3S — CID 63244723

IUPAC5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c14-9-1-2-11(10(5-9)12(17)18)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyOEUNHZDANWGKHP-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.42
Rot. Bonds4

About 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63244723) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID63244723
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H11ClN2O3S/c14-9-1-2-11(10(5-9)12(17)18)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyOEUNHZDANWGKHP-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

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CID 61475728
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CID 63244279
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
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3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (CID 63244723) is 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccsc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is OEUNHZDANWGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-9-1-2-11(10(5-9)12(17)18)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
5-chloro-2-(thiophen-3-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 5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63244723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).