4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid

C13H19NO3S — CID 114873583

IUPAC4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
SMILESCCC(C)CC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-5-7(2)6-10(15)14-12-11(13(16)17)8(3)9(4)18-12/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyKSSISPTYVQKTRA-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.44
Rot. Bonds5

About 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid

4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid (PubChem CID 114873583) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
PubChem CID114873583
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
SMILESCCC(C)CC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-5-7(2)6-10(15)14-12-11(13(16)17)8(3)9(4)18-12/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyKSSISPTYVQKTRA-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63836800
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114046
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
2-[[2-[acetyl(methyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 43356725
2-[(3-ethylthiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 61389412
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28865616
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid (CID 114873583) is 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid is CCC(C)CC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid?
The InChIKey is KSSISPTYVQKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-7(2)6-10(15)14-12-11(13(16)17)8(3)9(4)18-12/h7H,5-6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 114873583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).