methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate

C20H30N2O3S — CID 3554452

IUPACmethyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N
InChIInChI=1S/C20H30N2O3S/c1-4-5-6-7-8-9-10-11-12-13-17(23)22-19-16(14-21)15(2)18(26-19)20(24)25-3/h4-13H2,1-3H3,(H,22,23)
InChIKeyFKQBMGGMLWQIKI-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.57
Rot. Bonds12

About methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 3554452) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID3554452
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Namemethyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N
InChIInChI=1S/C20H30N2O3S/c1-4-5-6-7-8-9-10-11-12-13-17(23)22-19-16(14-21)15(2)18(26-19)20(24)25-3/h4-13H2,1-3H3,(H,22,23)
InChIKeyFKQBMGGMLWQIKI-UHFFFAOYSA-N
XLogP5.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
N-(3-cyano-4,5-dimethylthiophen-2-yl)decanamide
CID 4289593
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 44918909
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142
methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
methyl 4-cyano-3-methyl-5-[(2-naphthalen-1-ylacetyl)amino]thiophene-2-carboxylate
CID 44918890

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate (CID 3554452) is methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate is CCCCCCCCCCCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N.
What is the InChIKey of methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is FKQBMGGMLWQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-4-5-6-7-8-9-10-11-12-13-17(23)22-19-16(14-21)15(2)18(26-19)20(24)25-3/h4-13H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3554452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).