2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid

C12H17NO3S — CID 63615671

IUPAC2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
SMILESCCCCCC(=O)Nc1sc(C)cc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJVHGUEOBYZFCCI-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.27
Rot. Bonds6

About 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid

2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid (PubChem CID 63615671) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
PubChem CID63615671
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
SMILESCCCCCC(=O)Nc1sc(C)cc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJVHGUEOBYZFCCI-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
2-[3-(4-fluorophenyl)propanoylamino]-5-methylthiophene-3-carboxylic acid
CID 63614206
2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033430
2-(carbamoylamino)-5-methylthiophene-3-carboxylic acid
CID 63617341
3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
CID 43125189
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
2-(methoxycarbonylamino)-5-methylthiophene-3-carboxylic acid
CID 63617172
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
6-[[5-methyl-2-(propanoylamino)thiophene-3-carbonyl]amino]hexanoic acid
CID 39186888
2-[(4-ethylbenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63615644
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid (CID 63615671) is 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid is CCCCCC(=O)Nc1sc(C)cc1C(=O)O.
What is the InChIKey of 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid?
The InChIKey is JVHGUEOBYZFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-4-5-6-10(14)13-11-9(12(15)16)7-8(2)17-11/h7H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid?
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 63615671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).