4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid

C15H13ClN2O4S — CID 17378866

IUPAC4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C15H13ClN2O4S/c16-9-3-1-8(2-4-9)10-7-23-15(13(10)14(17)22)18-11(19)5-6-12(20)21/h1-4,7H,5-6H2,(H2,17,22)(H,18,19)(H,20,21)
InChIKeySPUNEJKSGVKYSU-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.97
Rot. Bonds6

About 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid

4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 17378866) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID17378866
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C15H13ClN2O4S/c16-9-3-1-8(2-4-9)10-7-23-15(13(10)14(17)22)18-11(19)5-6-12(20)21/h1-4,7H,5-6H2,(H2,17,22)(H,18,19)(H,20,21)
InChIKeySPUNEJKSGVKYSU-UHFFFAOYSA-N
XLogP2.97
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic 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

4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525700
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
CID 108807715
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxamide
CID 4135786
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid (CID 17378866) is 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid is NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SPUNEJKSGVKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-9-3-1-8(2-4-9)10-7-23-15(13(10)14(17)22)18-11(19)5-6-12(20)21/h1-4,7H,5-6H2,(H2,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 352.80 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 17378866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).