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

C19H27N3O2S — CID 54729047

IUPAC1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C19H27N3O2S/c1-4-20-8-10-21(11-9-20)18(16-7-6-12-25-16)17-15(23)13-14(3)22(5-2)19(17)24/h6-7,12-13,18,23H,4-5,8-11H2,1-3H3
InChIKeyBEBRJALQGQKXNC-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.67
Rot. Bonds5

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

1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54729047) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54729047
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C19H27N3O2S/c1-4-20-8-10-21(11-9-20)18(16-7-6-12-25-16)17-15(23)13-14(3)22(5-2)19(17)24/h6-7,12-13,18,23H,4-5,8-11H2,1-3H3
InChIKeyBEBRJALQGQKXNC-UHFFFAOYSA-N
XLogP2.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one (CID 54729047) is 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one is CCN1CCN(C(c2cccs2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is BEBRJALQGQKXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-4-20-8-10-21(11-9-20)18(16-7-6-12-25-16)17-15(23)13-14(3)22(5-2)19(17)24/h6-7,12-13,18,23H,4-5,8-11H2,1-3H3.
What are the key properties of 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one?
1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 361.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-ethylpiperazin-1-yl)-thiophen-2-ylmethyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54729047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).