9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H19ClN2O3S — CID 76684773

About 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684773) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 76684773
• Molecular Formula: C21H19ClN2O3S
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.08
• IUPAC Name: 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc(Cl)s3)ccc1-2
• InChI: InChI=1S/C21H19ClN2O3S/c22-19-6-5-18(28-19)14-3-4-16-13(10-14)7-8-24-17(16)11-20(23-21(24)25)27-12-15-2-1-9-26-15/h3-6,10-11,15H,1-2,7-9,12H2
• InChIKey: LZXHBXHAACJBIV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684773) is 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc(Cl)s3)ccc1-2.

What is the InChIKey of 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is LZXHBXHAACJBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-19-6-5-18(28-19)14-3-4-16-13(10-14)7-8-24-17(16)11-20(23-21(24)25)27-12-15-2-1-9-26-15/h3-6,10-11,15H,1-2,7-9,12H2.

What are the key properties of 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 414.91 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).