3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one

C19H17ClN2O3S — CID 9322861

IUPAC3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@H]2CCOCO2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-13-5-7-14(8-6-13)22-18(23)16-3-1-2-4-17(16)21-19(22)26-11-15-9-10-24-12-25-15/h1-8,15H,9-12H2/t15-/m1/s1
InChIKeyDKKCZUFRMMNGAY-OAHLLOKOSA-N
MW388.88 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one

3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 9322861) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
PubChem CID9322861
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@H]2CCOCO2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-13-5-7-14(8-6-13)22-18(23)16-3-1-2-4-17(16)21-19(22)26-11-15-9-10-24-12-25-15/h1-8,15H,9-12H2/t15-/m1/s1
InChIKeyDKKCZUFRMMNGAY-OAHLLOKOSA-N
XLogP3.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 8980892
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
7-chloro-3-(3-chlorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601292
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one (CID 9322861) is 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SC[C@H]2CCOCO2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is DKKCZUFRMMNGAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-13-5-7-14(8-6-13)22-18(23)16-3-1-2-4-17(16)21-19(22)26-11-15-9-10-24-12-25-15/h1-8,15H,9-12H2/t15-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 388.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 9322861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).