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

C14H12BrNO3S — CID 62884007

IUPAC3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19)
InChIKeyRNAHOQKWNXQQHO-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.11
Rot. Bonds5

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

3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 62884007) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID62884007
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19)
InChIKeyRNAHOQKWNXQQHO-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 79685262
(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833350
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
CID 62883684
5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
2-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 62883489
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
3-(furan-3-carbonylamino)-2-phenylpropanoic acid
CID 62883834
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
5-bromo-N-(2,3,3-trimethylbutyl)thiophene-3-carboxamide
CID 78965929
3-[(5-hydroxypyridine-3-carbonyl)amino]-2-phenylpropanoic acid
CID 63851328

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid (CID 62884007) is 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is RNAHOQKWNXQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-12-6-10(8-20-12)13(17)16-7-11(14(18)19)9-4-2-1-3-5-9/h1-6,8,11H,7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid?
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 354.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 62884007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).