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

C21H19ClN2O3S — CID 76684773

IUPAC9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc(Cl)s3)ccc1-2
InChIInChI=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
InChIKeyLZXHBXHAACJBIV-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.41
Rot. Bonds4

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 Name9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684773
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(-c3ccc(Cl)s3)ccc1-2
InChIInChI=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
InChIKeyLZXHBXHAACJBIV-UHFFFAOYSA-N
XLogP4.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).