2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid

C14H21NO3S — CID 43356752

IUPAC2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-4-5-6-7-8-11(16)15-13-12(14(17)18)9(2)10(3)19-13/h4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXVNPJWLAHGHPLO-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.97
Rot. Bonds7

About 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid

2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 43356752) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID43356752
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-4-5-6-7-8-11(16)15-13-12(14(17)18)9(2)10(3)19-13/h4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXVNPJWLAHGHPLO-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.97
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

ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28865616
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 43356752) is 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid is CCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is XVNPJWLAHGHPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-5-6-7-8-11(16)15-13-12(14(17)18)9(2)10(3)19-13/h4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 43356752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).