ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate

C16H25NO3S — CID 4688162

IUPACethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C16H25NO3S/c1-5-7-8-9-10-13(18)17-15-14(16(19)20-6-2)11(3)12(4)21-15/h5-10H2,1-4H3,(H,17,18)
InChIKeyMPFMPKHXNQHRHU-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.45
Rot. Bonds8

About ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4688162) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID4688162
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C16H25NO3S/c1-5-7-8-9-10-13(18)17-15-14(16(19)20-6-2)11(3)12(4)21-15/h5-10H2,1-4H3,(H,17,18)
InChIKeyMPFMPKHXNQHRHU-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 4688162) is ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate is CCCCCCC(=O)Nc1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is MPFMPKHXNQHRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-7-8-9-10-13(18)17-15-14(16(19)20-6-2)11(3)12(4)21-15/h5-10H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4688162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).