ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate

C21H28N2O4S — CID 54692590

IUPACethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3
InChIKeyZCIUTGBITYEVIZ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.31
Rot. Bonds6

About ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate

ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (PubChem CID 54692590) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
PubChem CID54692590
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3
InChIKeyZCIUTGBITYEVIZ-UHFFFAOYSA-N
XLogP3.31
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (CID 54692590) is ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The InChIKey is ZCIUTGBITYEVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-23-14(3)13-16(24)18(20(23)25)19(17-7-6-12-28-17)22-10-8-15(9-11-22)21(26)27-5-2/h6-7,12-13,15,19,24H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 54692590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).