methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate

C15H24N2O3S — CID 61260025

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

About methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 61260025) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID61260025
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCCCCN)sc(C)c1C
InChIInChI=1S/C15H24N2O3S/c1-10-11(2)21-14(13(10)15(19)20-3)17-12(18)8-6-4-5-7-9-16/h4-9,16H2,1-3H3,(H,17,18)
InChIKeyKSAXBTRKVYFZOF-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

ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 61260025) is methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCCCCN)sc(C)c1C.
What is the InChIKey of methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KSAXBTRKVYFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10-11(2)21-14(13(10)15(19)20-3)17-12(18)8-6-4-5-7-9-16/h4-9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate?
methyl 2-(7-aminoheptanoylamino)-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 methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 61260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).