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

C16H17NO5S2 — CID 120686328

IUPAC4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESCS(=O)(=O)c1cc(C(=O)NC(CCC(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H17NO5S2/c1-24(21,22)15-9-12(10-23-15)16(20)17-13(7-8-14(18)19)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3,(H,17,20)(H,18,19)
InChIKeyTYUILJUBRIJZFS-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.49
Rot. Bonds7

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

4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 120686328) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID120686328
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
SMILESCS(=O)(=O)c1cc(C(=O)NC(CCC(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H17NO5S2/c1-24(21,22)15-9-12(10-23-15)16(20)17-13(7-8-14(18)19)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3,(H,17,20)(H,18,19)
InChIKeyTYUILJUBRIJZFS-UHFFFAOYSA-N
XLogP2.49
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic 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

N-(1,2-diphenylethyl)-5-sulfamoylthiophene-3-carboxamide
CID 51270710
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
CID 120689510
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
4-[(3-ethoxybenzoyl)amino]-4-phenylbutanoic acid
CID 119201351
N-[4-(diethylamino)-4-oxo-1-phenylbutyl]benzamide
CID 101474890
4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 119201012
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 120690029

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid (CID 120686328) is 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid is CS(=O)(=O)c1cc(C(=O)NC(CCC(=O)O)c2ccccc2)cs1.
What is the InChIKey of 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is TYUILJUBRIJZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-24(21,22)15-9-12(10-23-15)16(20)17-13(7-8-14(18)19)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid?
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 120686328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).