ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate

C13H19N3O2S — CID 103420407

IUPACethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
SMILESCCCCN(C)c1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C13H19N3O2S/c1-4-6-7-16(3)12-9(8-14)10(15)11(19-12)13(17)18-5-2/h4-7,15H2,1-3H3
InChIKeyVZQPWHVAFQUFRL-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.61
Rot. Bonds6

About ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate

ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate (PubChem CID 103420407) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
PubChem CID103420407
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
SMILESCCCCN(C)c1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C13H19N3O2S/c1-4-6-7-16(3)12-9(8-14)10(15)11(19-12)13(17)18-5-2/h4-7,15H2,1-3H3
InChIKeyVZQPWHVAFQUFRL-UHFFFAOYSA-N
XLogP2.61
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile
CID 103420406
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
3-amino-4-cyano-5-[methyl(propyl)amino]thiophene-2-carboxamide
CID 103421295
3-amino-4-cyano-5-[2-(dimethylamino)ethyl-methylamino]thiophene-2-carboxamide
CID 103422217
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
3-amino-4-cyano-5-[2-(dimethylamino)ethyl-methylamino]-N,N-dimethylthiophene-2-carboxamide
CID 103422252
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103422268
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103417735

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate (CID 103420407) is ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate is CCCCN(C)c1sc(C(=O)OCC)c(N)c1C#N.
What is the InChIKey of ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate?
The InChIKey is VZQPWHVAFQUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-6-7-16(3)12-9(8-14)10(15)11(19-12)13(17)18-5-2/h4-7,15H2,1-3H3.
What are the key properties of ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate?
ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 103420407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).