2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C17H12N2OS — CID 10732399

IUPAC2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(-c3csc4ccccc34)cc(=O)n2c1
InChIInChI=1S/C17H12N2OS/c1-11-6-7-16-18-14(8-17(20)19(16)9-11)13-10-21-15-5-3-2-4-12(13)15/h2-10H,1H3
InChIKeyJRHXKWANOTZDKE-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.88
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 10732399) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID10732399
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(-c3csc4ccccc34)cc(=O)n2c1
InChIInChI=1S/C17H12N2OS/c1-11-6-7-16-18-14(8-17(20)19(16)9-11)13-10-21-15-5-3-2-4-12(13)15/h2-10H,1H3
InChIKeyJRHXKWANOTZDKE-UHFFFAOYSA-N
XLogP3.88
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 9951544
US10174011, Example 99
CID 129186541
2-[Methyl-(2-thiophen-2-yl-ethyl)-amino]-pyrimido[2,1-a]isoquinolin-4-one
CID 11175067
2-methyl-3-[2-(8-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9908394
3-[2-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 9954772
3-[4-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 139676498
5-(1-Benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475026
2-[[[(4-Fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16364247
(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 24618931
2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51464501
2-[[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 51464503
6-[(3-Methyl-1-benzothiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861814

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 10732399) is 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(-c3csc4ccccc34)cc(=O)n2c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JRHXKWANOTZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-11-6-7-16-18-14(8-17(20)19(16)9-11)13-10-21-15-5-3-2-4-12(13)15/h2-10H,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 292.36 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10732399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).