2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid

C15H14BrNO3S — CID 114916690

IUPAC2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(NC(CCc1ccccc1)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C15H14BrNO3S/c16-13-8-11(9-21-13)14(18)17-12(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,17,18)(H,19,20)
InChIKeyQVXTYUOVWPQBIN-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.33
Rot. Bonds6

About 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid

2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 114916690) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID114916690
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(NC(CCc1ccccc1)C(=O)O)c1csc(Br)c1
InChIInChI=1S/C15H14BrNO3S/c16-13-8-11(9-21-13)14(18)17-12(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,17,18)(H,19,20)
InChIKeyQVXTYUOVWPQBIN-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
4-phenyl-2-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 114916710
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
5-bromo-N-(2,2-dimethyl-1-phenylpropyl)thiophene-3-carboxamide
CID 63523884
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid (CID 114916690) is 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid is O=C(NC(CCc1ccccc1)C(=O)O)c1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is QVXTYUOVWPQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-13-8-11(9-21-13)14(18)17-12(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 368.25 g/mol, XLogP of 3.33, 6 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]-4-phenylbutanoic acid is sourced from PubChem (CID 114916690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).