7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

C19H18ClN3O2S — CID 17469811

IUPAC7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccccn2)n1CC1CCCO1
InChIInChI=1S/C19H18ClN3O2S/c20-13-6-7-16-17(10-13)22-19(26-12-14-4-1-2-8-21-14)23(18(16)24)11-15-5-3-9-25-15/h1-2,4,6-8,10,15H,3,5,9,11-12H2
InChIKeyDWMLAMDBVOTVDX-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.92
Rot. Bonds5

About 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 17469811) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID17469811
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCc2ccccn2)n1CC1CCCO1
InChIInChI=1S/C19H18ClN3O2S/c20-13-6-7-16-17(10-13)22-19(26-12-14-4-1-2-8-21-14)23(18(16)24)11-15-5-3-9-25-15/h1-2,4,6-8,10,15H,3,5,9,11-12H2
InChIKeyDWMLAMDBVOTVDX-UHFFFAOYSA-N
XLogP3.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 4828396
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7739443

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (CID 17469811) is 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SCc2ccccn2)n1CC1CCCO1.
What is the InChIKey of 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is DWMLAMDBVOTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-13-6-7-16-17(10-13)22-19(26-12-14-4-1-2-8-21-14)23(18(16)24)11-15-5-3-9-25-15/h1-2,4,6-8,10,15H,3,5,9,11-12H2.
What are the key properties of 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 387.89 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 17469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).