3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid

C12H16N2O4S — CID 82033414

IUPAC3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)Nc1sc(C)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-9(15)14-12-8(6-7(2)19-12)11(18)13-5-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyGNYWQIWSATUGRQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.61
Rot. Bonds6

About 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid

3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid (PubChem CID 82033414) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
PubChem CID82033414
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCCC(=O)Nc1sc(C)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C12H16N2O4S/c1-3-9(15)14-12-8(6-7(2)19-12)11(18)13-5-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyGNYWQIWSATUGRQ-UHFFFAOYSA-N
XLogP1.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
N-(2-aminoethyl)-5-methyl-2-(propanoylamino)thiophene-3-carboxamide
CID 39162635
3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033355
2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033430
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033354
N-(2-aminoethyl)-5-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxamide
CID 39162691
N-(2-aminoethyl)-5-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxamide
CID 39162699
2-[[2-(2-ethylbutanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033455

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid (CID 82033414) is 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid is CCC(=O)Nc1sc(C)cc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is GNYWQIWSATUGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-9(15)14-12-8(6-7(2)19-12)11(18)13-5-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid?
3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 82033414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).