7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C18H21ClN2O4S — CID 7739405

IUPAC7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SC[C@H]2CCOCO2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H21ClN2O4S/c19-12-3-4-15-16(8-12)20-18(26-10-14-5-7-23-11-25-14)21(17(15)22)9-13-2-1-6-24-13/h3-4,8,13-14H,1-2,5-7,9-11H2/t13-,14-/m1/s1
InChIKeyHVEKTSFWCFYCAO-ZIAGYGMSSA-N
MW396.90 g/mol
LogP3.08
Rot. Bonds5

About 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7739405) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7739405
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SC[C@H]2CCOCO2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H21ClN2O4S/c19-12-3-4-15-16(8-12)20-18(26-10-14-5-7-23-11-25-14)21(17(15)22)9-13-2-1-6-24-13/h3-4,8,13-14H,1-2,5-7,9-11H2/t13-,14-/m1/s1
InChIKeyHVEKTSFWCFYCAO-ZIAGYGMSSA-N
XLogP3.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
7-chloro-3-cyclopentyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 40952418
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7739443
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 17469811
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7739405) is 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SC[C@H]2CCOCO2)n1C[C@H]1CCCO1.
What is the InChIKey of 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is HVEKTSFWCFYCAO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c19-12-3-4-15-16(8-12)20-18(26-10-14-5-7-23-11-25-14)21(17(15)22)9-13-2-1-6-24-13/h3-4,8,13-14H,1-2,5-7,9-11H2/t13-,14-/m1/s1.
What are the key properties of 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 396.90 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7739405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).