1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one

C18H25N3O2S — CID 54692592

IUPAC1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2cccs2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C18H25N3O2S/c1-4-21-13(2)12-14(22)16(18(21)23)17(15-6-5-11-24-15)20-9-7-19(3)8-10-20/h5-6,11-12,17,22H,4,7-10H2,1-3H3
InChIKeyIFNJDLQRFXCFIY-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.28
Rot. Bonds4

About 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one

1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one (PubChem CID 54692592) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one
PubChem CID54692592
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2cccs2)N2CCN(C)CC2)c1=O
InChIInChI=1S/C18H25N3O2S/c1-4-21-13(2)12-14(22)16(18(21)23)17(15-6-5-11-24-15)20-9-7-19(3)8-10-20/h5-6,11-12,17,22H,4,7-10H2,1-3H3
InChIKeyIFNJDLQRFXCFIY-UHFFFAOYSA-N
XLogP2.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one (CID 54692592) is 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one is CCn1c(C)cc(O)c(C(c2cccs2)N2CCN(C)CC2)c1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one?
The InChIKey is IFNJDLQRFXCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-21-13(2)12-14(22)16(18(21)23)17(15-6-5-11-24-15)20-9-7-19(3)8-10-20/h5-6,11-12,17,22H,4,7-10H2,1-3H3.
What are the key properties of 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one?
1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one has a molecular weight of 347.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-6-methyl-3-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]pyridin-2-one is sourced from PubChem (CID 54692592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).