3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid

C14H21NO3S — CID 43125189

IUPAC3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-11(16)15-12-9-10(2)13(19-12)14(17)18/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPCIVHNZAOYHHJB-UHFFFAOYSA-N
MW283.39 g/mol
LogP4.05
Rot. Bonds8

About 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid

3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid (PubChem CID 43125189) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
PubChem CID43125189
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCC(=O)Nc1cc(C)c(C(=O)O)s1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-11(16)15-12-9-10(2)13(19-12)14(17)18/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPCIVHNZAOYHHJB-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(octanoylamino)thiophene-2-carboxylic 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

ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
CID 62686419
5-(3-ethoxypropanoylamino)-3-methylthiophene-2-carboxylic acid
CID 55025442
3-methyl-5-(3-phenoxypropanoylamino)thiophene-2-carboxylic acid
CID 29047411
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
5-[[2-(4-bromophenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29031196
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
5-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29045288
5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356625
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid (CID 43125189) is 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid is CCCCCCCC(=O)Nc1cc(C)c(C(=O)O)s1.
What is the InChIKey of 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid?
The InChIKey is PCIVHNZAOYHHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-6-7-8-11(16)15-12-9-10(2)13(19-12)14(17)18/h9H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid?
3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 43125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).