5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid

C24H41NO3S — CID 12790424

IUPAC5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(C(=O)O)s1
InChIInChI=1S/C24H41NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(22(26)4-2)23-19-18-21(29-23)24(27)28/h18-19H,3-17,20H2,1-2H3,(H,27,28)
InChIKeySKNLMIBTGQBEER-UHFFFAOYSA-N
MW423.66 g/mol
LogP7.67
Rot. Bonds18

About 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid

5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid (PubChem CID 12790424) has the molecular formula C24H41NO3S and a molecular weight of 423.66 g/mol. Its IUPAC name is 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
PubChem CID12790424
Molecular FormulaC24H41NO3S
Molecular Weight423.66 g/mol
Exact Mass423.28
IUPAC Name5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(C(=O)O)s1
InChIInChI=1S/C24H41NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(22(26)4-2)23-19-18-21(29-23)24(27)28/h18-19H,3-17,20H2,1-2H3,(H,27,28)
InChIKeySKNLMIBTGQBEER-UHFFFAOYSA-N
XLogP7.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[butyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414823
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
hexyl(thiophen-2-yl)carbamic acid
CID 174246843
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
octyl(phenyl)carbamic acid
CID 54301990
5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid
CID 107870298
N-hexyl-N-phenylacetamide
CID 13217997
decane;phthalic acid
CID 158763790
5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
CID 21441818
2-[methyl(pentyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62752432

Frequently Asked Questions

What is the IUPAC name of 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid (CID 12790424) is 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid is CCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is SKNLMIBTGQBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(22(26)4-2)23-19-18-21(29-23)24(27)28/h18-19H,3-17,20H2,1-2H3,(H,27,28).
What are the key properties of 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid?
5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 423.66 g/mol, XLogP of 7.67, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 12790424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).