4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid

C16H16BrNO4S — CID 120518926

IUPAC4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESCOc1cc(C(=O)NC(CCC(=O)O)c2ccccc2)sc1Br
InChIInChI=1S/C16H16BrNO4S/c1-22-12-9-13(23-15(12)17)16(21)18-11(7-8-14(19)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyLTFJKGGRNGHZOF-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.86
Rot. Bonds7

About 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid

4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 120518926) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID120518926
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESCOc1cc(C(=O)NC(CCC(=O)O)c2ccccc2)sc1Br
InChIInChI=1S/C16H16BrNO4S/c1-22-12-9-13(23-15(12)17)16(21)18-11(7-8-14(19)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyLTFJKGGRNGHZOF-UHFFFAOYSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
CID 120522496
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 120518486
4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 119201012
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
4-[(3-ethoxybenzoyl)amino]-4-phenylbutanoic acid
CID 119201351
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
2-N-hydroxy-5-N-(3-hydroxy-1-phenylpropyl)thiophene-2,5-dicarboxamide
CID 10064609
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
4-[2-(4-methoxyphenoxy)propanoylamino]-4-phenylbutanoic acid
CID 119201282
N-(2-bromo-1-phenylethyl)-4-methoxythiophene-2-carboxamide
CID 113274725

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid (CID 120518926) is 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid is COc1cc(C(=O)NC(CCC(=O)O)c2ccccc2)sc1Br.
What is the InChIKey of 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is LTFJKGGRNGHZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-22-12-9-13(23-15(12)17)16(21)18-11(7-8-14(19)20)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 120518926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).