methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate

C14H19N3O2S — CID 103418543

IUPACmethyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CC(C)CC(C)C2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-8-4-9(2)7-17(6-8)13-11(14(18)19-3)12(16)10(5-15)20-13/h8-9H,4,6-7,16H2,1-3H3
InChIKeyCNJQFTKYZRBJNH-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.47
Rot. Bonds2

About methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate (PubChem CID 103418543) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
PubChem CID103418543
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CC(C)CC(C)C2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-8-4-9(2)7-17(6-8)13-11(14(18)19-3)12(16)10(5-15)20-13/h8-9H,4,6-7,16H2,1-3H3
InChIKeyCNJQFTKYZRBJNH-UHFFFAOYSA-N
XLogP2.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(3,5-dimethylpiperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103418511
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
CID 103418211
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103506699
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
4-amino-5-cyano-2-(3,4-dimethylpiperidin-1-yl)-N-methylthiophene-3-carboxamide
CID 103507228
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
3-amino-5-(3-methylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103509706

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate (CID 103418543) is methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CC(C)CC(C)C2)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The InChIKey is CNJQFTKYZRBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-8-4-9(2)7-17(6-8)13-11(14(18)19-3)12(16)10(5-15)20-13/h8-9H,4,6-7,16H2,1-3H3.
What are the key properties of methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.47, 2 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-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103418543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).