4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid

C14H13BrN2O3S — CID 107814140

IUPAC4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1cc(C(=O)O)ccc1Br)c1ccsc1
InChIInChI=1S/C14H13BrN2O3S/c1-8(10-4-5-21-7-10)16-14(20)17-12-6-9(13(18)19)2-3-11(12)15/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKCLYIXZLDUXQEF-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.09
Rot. Bonds4

About 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid

4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid (PubChem CID 107814140) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
PubChem CID107814140
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1cc(C(=O)O)ccc1Br)c1ccsc1
InChIInChI=1S/C14H13BrN2O3S/c1-8(10-4-5-21-7-10)16-14(20)17-12-6-9(13(18)19)2-3-11(12)15/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKCLYIXZLDUXQEF-UHFFFAOYSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
1-hydroxy-3-(1-thiophen-3-ylethyl)urea
CID 23821299
4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 107812320
3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
CID 62844610
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 62842850
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
5-bromo-N-(1-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 55209412
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55127095
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid (CID 107814140) is 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid is CC(NC(=O)Nc1cc(C(=O)O)ccc1Br)c1ccsc1.
What is the InChIKey of 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
The InChIKey is KCLYIXZLDUXQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-8(10-4-5-21-7-10)16-14(20)17-12-6-9(13(18)19)2-3-11(12)15/h2-8H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid?
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid has a molecular weight of 369.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107814140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).