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

C14H20N2O4S — CID 82033354

IUPAC4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
SMILESCCC(=O)Nc1sc(C)c(C)c1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-10(17)16-14-12(8(2)9(3)21-14)13(20)15-7-5-6-11(18)19/h4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyVBAATRLOKNRULE-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.31
Rot. Bonds7

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

4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid (PubChem CID 82033354) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
PubChem CID82033354
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
SMILESCCC(=O)Nc1sc(C)c(C)c1C(=O)NCCCC(=O)O
InChIInChI=1S/C14H20N2O4S/c1-4-10(17)16-14-12(8(2)9(3)21-14)13(20)15-7-5-6-11(18)19/h4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyVBAATRLOKNRULE-UHFFFAOYSA-N
XLogP2.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033355
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033390
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
3-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033414
methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 78802955
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
5-[[3-(benzylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377650
N-ethyl-4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxamide
CID 68904531

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid (CID 82033354) is 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid is CCC(=O)Nc1sc(C)c(C)c1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
The InChIKey is VBAATRLOKNRULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-10(17)16-14-12(8(2)9(3)21-14)13(20)15-7-5-6-11(18)19/h4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid?
4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).