2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid

C14H12BrNO3S — CID 43353217

IUPAC2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-7-10(8-20-12)13(17)16-11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,16,17)(H,18,19)
InChIKeyRDWBKLXGUROBGA-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.94
Rot. Bonds5

About 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid

2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 43353217) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID43353217
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-7-10(8-20-12)13(17)16-11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,16,17)(H,18,19)
InChIKeyRDWBKLXGUROBGA-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic 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

2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
5-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]thiophene-3-carboxamide
CID 63525114
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid (CID 43353217) is 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is RDWBKLXGUROBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-12-7-10(8-20-12)13(17)16-11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid?
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 354.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 43353217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).