4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid

C15H14BrNO3S — CID 51121124

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)NCc1cc(Br)cs1
InChIInChI=1S/C15H14BrNO3S/c16-11-6-12(21-9-11)8-17-14(18)7-13(15(19)20)10-4-2-1-3-5-10/h1-6,9,13H,7-8H2,(H,17,18)(H,19,20)
InChIKeyOVSRENKVPYZKFZ-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.39
Rot. Bonds6

About 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid

4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid (PubChem CID 51121124) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
PubChem CID51121124
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)NCc1cc(Br)cs1
InChIInChI=1S/C15H14BrNO3S/c16-11-6-12(21-9-11)8-17-14(18)7-13(15(19)20)10-4-2-1-3-5-10/h1-6,9,13H,7-8H2,(H,17,18)(H,19,20)
InChIKeyOVSRENKVPYZKFZ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 60794285
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
CID 80552252
N-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 47250397
(2S)-2-[(4-bromothiophen-2-yl)methylamino]-2-phenylacetamide
CID 94192857
N-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]-N-methylbenzamide
CID 55801945
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 47250258
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162
N-[(4-bromothiophen-2-yl)methyl]thiadiazole-4-carboxamide
CID 47352361
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylindol-1-yl)acetamide
CID 55801706
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid (CID 51121124) is 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid is O=C(CC(C(=O)O)c1ccccc1)NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is OVSRENKVPYZKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-11-6-12(21-9-11)8-17-14(18)7-13(15(19)20)10-4-2-1-3-5-10/h1-6,9,13H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 368.25 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 51121124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).