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

C20H27N3O4S — CID 54692594

IUPACethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C20H27N3O4S/c1-4-23-14(3)13-15(24)17(19(23)25)18(16-7-6-12-28-16)21-8-10-22(11-9-21)20(26)27-5-2/h6-7,12-13,18,24H,4-5,8-11H2,1-3H3
InChIKeyREMCURTZLYVUFF-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate (PubChem CID 54692594) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate
PubChem CID54692594
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C20H27N3O4S/c1-4-23-14(3)13-15(24)17(19(23)25)18(16-7-6-12-28-16)21-8-10-22(11-9-21)20(26)27-5-2/h6-7,12-13,18,24H,4-5,8-11H2,1-3H3
InChIKeyREMCURTZLYVUFF-UHFFFAOYSA-N
XLogP2.81
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate (CID 54692594) is ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate?
The InChIKey is REMCURTZLYVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-23-14(3)13-15(24)17(19(23)25)18(16-7-6-12-28-16)21-8-10-22(11-9-21)20(26)27-5-2/h6-7,12-13,18,24H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)-thiophen-2-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 54692594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).