2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid

C14H13ClN2O3S — CID 62842850

IUPAC2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)c(Cl)c1)c1ccsc1
InChIInChI=1S/C14H13ClN2O3S/c1-8(9-4-5-21-7-9)16-14(20)17-10-2-3-11(13(18)19)12(15)6-10/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAUKXUSOWIWKDKM-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid

2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid (PubChem CID 62842850) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
PubChem CID62842850
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)c(Cl)c1)c1ccsc1
InChIInChI=1S/C14H13ClN2O3S/c1-8(9-4-5-21-7-9)16-14(20)17-10-2-3-11(13(18)19)12(15)6-10/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAUKXUSOWIWKDKM-UHFFFAOYSA-N
XLogP3.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
1-[3-(1-aminoethyl)phenyl]-3-(1-thiophen-3-ylethyl)urea
CID 62844444
2-[4-(1-thiophen-3-ylethylcarbamoylamino)phenyl]acetic acid
CID 62844073
2-chloro-4-(1-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 107090063
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
4-amino-2-chloro-N-(1-thiophen-3-ylethyl)benzamide
CID 62840251
1-hydroxy-3-(1-thiophen-3-ylethyl)urea
CID 23821299
methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
CID 122140863
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 107814140
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55127095
2-chloro-4-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]carbamoylamino]benzamide
CID 97244800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid (CID 62842850) is 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid is CC(NC(=O)Nc1ccc(C(=O)O)c(Cl)c1)c1ccsc1.
What is the InChIKey of 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The InChIKey is AUKXUSOWIWKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8(9-4-5-21-7-9)16-14(20)17-10-2-3-11(13(18)19)12(15)6-10/h2-8H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid has a molecular weight of 324.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62842850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).