1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one

C17H17N3O2S — CID 46337570

IUPAC1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one
SMILESCCOc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1
InChIInChI=1S/C17H17N3O2S/c1-2-22-14-7-5-13(6-8-14)20-10-9-18-16(17(20)21)19-12-15-4-3-11-23-15/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyZBBWXDYLXFBVMT-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.30
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one

1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one (PubChem CID 46337570) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one
PubChem CID46337570
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one
SMILESCCOc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1
InChIInChI=1S/C17H17N3O2S/c1-2-22-14-7-5-13(6-8-14)20-10-9-18-16(17(20)21)19-12-15-4-3-11-23-15/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyZBBWXDYLXFBVMT-UHFFFAOYSA-N
XLogP3.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one (CID 46337570) is 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one is CCOc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The InChIKey is ZBBWXDYLXFBVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-22-14-7-5-13(6-8-14)20-10-9-18-16(17(20)21)19-12-15-4-3-11-23-15/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one has a molecular weight of 327.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one is sourced from PubChem (CID 46337570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).