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

C14H19N3O2S — CID 103509083

IUPACmethyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCCC1CCCN(c2sc(C#N)c(N)c2C(=O)OC)C1
InChIInChI=1S/C14H19N3O2S/c1-3-9-5-4-6-17(8-9)13-11(14(18)19-2)12(16)10(7-15)20-13/h9H,3-6,8,16H2,1-2H3
InChIKeyMSHVFAGDJSTTKJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.61
Rot. Bonds3

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

methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate (PubChem CID 103509083) 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-ethylpiperidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
PubChem CID103509083
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCCC1CCCN(c2sc(C#N)c(N)c2C(=O)OC)C1
InChIInChI=1S/C14H19N3O2S/c1-3-9-5-4-6-17(8-9)13-11(14(18)19-2)12(16)10(7-15)20-13/h9H,3-6,8,16H2,1-2H3
InChIKeyMSHVFAGDJSTTKJ-UHFFFAOYSA-N
XLogP2.61
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
4-amino-5-cyano-2-(4-ethylazepan-1-yl)-N-methylthiophene-3-carboxamide
CID 103422590
methyl 4-amino-5-cyano-2-(3,5-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418543
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
3-amino-5-(4-ethylazepan-1-yl)-4-methoxythiophene-2-carbonitrile
CID 103422587
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
CID 103418211
methyl 3-amino-4-carbamoyl-5-[3-(hydroxymethyl)piperidin-1-yl]thiophene-2-carboxylate
CID 103418259
methyl 3-amino-5-(3-ethylpyrrolidin-1-yl)-4-methoxythiophene-2-carboxylate
CID 103506141
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate (CID 103509083) is methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate is CCC1CCCN(c2sc(C#N)c(N)c2C(=O)OC)C1.
What is the InChIKey of methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate?
The InChIKey is MSHVFAGDJSTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-9-5-4-6-17(8-9)13-11(14(18)19-2)12(16)10(7-15)20-13/h9H,3-6,8,16H2,1-2H3.
What are the key properties of methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.61, 3 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-ethylpiperidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103509083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).