1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one

C19H27N3O3S — CID 54692593

IUPAC1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2cccs2)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C19H27N3O3S/c1-3-22-14(2)13-15(24)17(19(22)25)18(16-5-4-12-26-16)21-8-6-20(7-9-21)10-11-23/h4-5,12-13,18,23-24H,3,6-11H2,1-2H3
InChIKeyKASLRSQASSIHKU-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.64
Rot. Bonds6

About 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one

1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one (PubChem CID 54692593) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
PubChem CID54692593
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2cccs2)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C19H27N3O3S/c1-3-22-14(2)13-15(24)17(19(22)25)18(16-5-4-12-26-16)21-8-6-20(7-9-21)10-11-23/h4-5,12-13,18,23-24H,3,6-11H2,1-2H3
InChIKeyKASLRSQASSIHKU-UHFFFAOYSA-N
XLogP1.64
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one (CID 54692593) is 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2cccs2)N2CCN(CCO)CC2)c1=O.
What is the InChIKey of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
The InChIKey is KASLRSQASSIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-22-14(2)13-15(24)17(19(22)25)18(16-5-4-12-26-16)21-8-6-20(7-9-21)10-11-23/h4-5,12-13,18,23-24H,3,6-11H2,1-2H3.
What are the key properties of 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one?
1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one has a molecular weight of 377.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]-thiophen-2-ylmethyl]-6-methylpyridin-2-one is sourced from PubChem (CID 54692593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).