methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate

C13H19N3O2S — CID 103417875

IUPACmethyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(C)C)sc(C#N)c1N
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-6-16(3)12-10(13(17)18-4)11(15)9(7-14)19-12/h8H,5-6,15H2,1-4H3
InChIKeyUQZFFOOISKICBN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate (PubChem CID 103417875) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
PubChem CID103417875
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(C)C)sc(C#N)c1N
InChIInChI=1S/C13H19N3O2S/c1-8(2)5-6-16(3)12-10(13(17)18-4)11(15)9(7-14)19-12/h8H,5-6,15H2,1-4H3
InChIKeyUQZFFOOISKICBN-UHFFFAOYSA-N
XLogP2.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate
CID 103417847
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
4-amino-5-cyano-2-[ethyl(2-methylpropyl)amino]thiophene-3-carboxamide
CID 103420749
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
CID 103421475
4-amino-2-[methyl(3-methylbutyl)amino]-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103417879
ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103417825
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103422230
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate (CID 103417875) is methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate is COC(=O)c1c(N(C)CCC(C)C)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate?
The InChIKey is UQZFFOOISKICBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)5-6-16(3)12-10(13(17)18-4)11(15)9(7-14)19-12/h8H,5-6,15H2,1-4H3.
What are the key properties of methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103417875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).