3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid

C13H18N2O4S — CID 82033355

IUPAC3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)Nc1sc(C)c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-4-9(16)15-13-11(7(2)8(3)20-13)12(19)14-6-5-10(17)18/h4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyGLEKXMHZJKVGRU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.92
Rot. Bonds6

About 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid

3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid (PubChem CID 82033355) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
PubChem CID82033355
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)Nc1sc(C)c(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-4-9(16)15-13-11(7(2)8(3)20-13)12(19)14-6-5-10(17)18/h4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyGLEKXMHZJKVGRU-UHFFFAOYSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]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

4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033354
3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033390
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872
3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033414
3-[[2-[[2-(dimethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carbonyl]-methylamino]propanoic acid
CID 39182707
4-ethyl-5-methyl-2-(propanoylamino)thiophene-3-carboxylic acid
CID 843835
2-[[2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carbonyl]amino]butanoic acid
CID 82033383
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
N-ethyl-4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxamide
CID 68904531
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
N-(2-hydroxyethyl)-4,5-dimethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxamide
CID 56695006

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid (CID 82033355) is 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid is CCC(=O)Nc1sc(C)c(C)c1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is GLEKXMHZJKVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-9(16)15-13-11(7(2)8(3)20-13)12(19)14-6-5-10(17)18/h4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 82033355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).