2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid

C16H17NO5S2 — CID 120690029

IUPAC2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2csc(S(C)(=O)=O)c2)cc1)C(=O)O
InChIInChI=1S/C16H17NO5S2/c1-10(16(19)20)7-11-3-5-13(6-4-11)17-15(18)12-8-14(23-9-12)24(2,21)22/h3-6,8-10H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUDHBEQFLSHIOLC-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.67
Rot. Bonds6

About 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120690029) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID120690029
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2csc(S(C)(=O)=O)c2)cc1)C(=O)O
InChIInChI=1S/C16H17NO5S2/c1-10(16(19)20)7-11-3-5-13(6-4-11)17-15(18)12-8-14(23-9-12)24(2,21)22/h3-6,8-10H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUDHBEQFLSHIOLC-UHFFFAOYSA-N
XLogP2.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic 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

3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120690055
2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 120541350
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
(2R)-2-methyl-3-[4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]propanoic acid
CID 129401452
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
2-methyl-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120540971
2-methyl-3-[4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120541421
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541256
2-methyl-3-[4-[(4-morpholin-4-ylbenzoyl)amino]phenyl]propanoic acid
CID 120541058
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid (CID 120690029) is 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)c2csc(S(C)(=O)=O)c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is UDHBEQFLSHIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-10(16(19)20)7-11-3-5-13(6-4-11)17-15(18)12-8-14(23-9-12)24(2,21)22/h3-6,8-10H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid?
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120690029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).