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

C14H19N3O2S — CID 103417965

IUPACmethyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCCC1CCN(c2sc(C(=O)OC)c(N)c2C#N)CC1
InChIInChI=1S/C14H19N3O2S/c1-3-9-4-6-17(7-5-9)13-10(8-15)11(16)12(20-13)14(18)19-2/h9H,3-7,16H2,1-2H3
InChIKeyIAFWXERSRPAJSR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.61
Rot. Bonds3

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

methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate (PubChem CID 103417965) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
PubChem CID103417965
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCCC1CCN(c2sc(C(=O)OC)c(N)c2C#N)CC1
InChIInChI=1S/C14H19N3O2S/c1-3-9-4-6-17(7-5-9)13-10(8-15)11(16)12(20-13)14(18)19-2/h9H,3-7,16H2,1-2H3
InChIKeyIAFWXERSRPAJSR-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate (CID 103417965) is methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate is CCC1CCN(c2sc(C(=O)OC)c(N)c2C#N)CC1.
What is the InChIKey of methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate?
The InChIKey is IAFWXERSRPAJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-9-4-6-17(7-5-9)13-10(8-15)11(16)12(20-13)14(18)19-2/h9H,3-7,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-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 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).