ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate

C15H24N2O3S — CID 61259644

IUPACethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCCN)sc(C)c1C
InChIInChI=1S/C15H24N2O3S/c1-4-20-15(19)13-10(2)11(3)21-14(13)17-12(18)8-6-5-7-9-16/h4-9,16H2,1-3H3,(H,17,18)
InChIKeyXYZLPKQGHMHZRU-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 61259644) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID61259644
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCCN)sc(C)c1C
InChIInChI=1S/C15H24N2O3S/c1-4-20-15(19)13-10(2)11(3)21-14(13)17-12(18)8-6-5-7-9-16/h4-9,16H2,1-3H3,(H,17,18)
InChIKeyXYZLPKQGHMHZRU-UHFFFAOYSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
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
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 61259644) is ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCCCN)sc(C)c1C.
What is the InChIKey of ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XYZLPKQGHMHZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-20-15(19)13-10(2)11(3)21-14(13)17-12(18)8-6-5-7-9-16/h4-9,16H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 61259644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).