2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one

C22H16Cl2N2OS — CID 3492101

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2c(Cl)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C22H16Cl2N2OS/c1-14-7-2-5-12-20(14)26-21(27)15-8-3-4-11-19(15)25-22(26)28-13-16-17(23)9-6-10-18(16)24/h2-12H,13H2,1H3
InChIKeyYRZOJDQFNZDEQK-UHFFFAOYSA-N
MW427.36 g/mol
LogP6.29
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 3492101) has the molecular formula C22H16Cl2N2OS and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID3492101
Molecular FormulaC22H16Cl2N2OS
Molecular Weight427.36 g/mol
Exact Mass426.04
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2c(Cl)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C22H16Cl2N2OS/c1-14-7-2-5-12-20(14)26-21(27)15-8-3-4-11-19(15)25-22(26)28-13-16-17(23)9-6-10-18(16)24/h2-12H,13H2,1H3
InChIKeyYRZOJDQFNZDEQK-UHFFFAOYSA-N
XLogP6.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 5028946
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388
7-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 20994803

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one (CID 3492101) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(SCc2c(Cl)cccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is YRZOJDQFNZDEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2OS/c1-14-7-2-5-12-20(14)26-21(27)15-8-3-4-11-19(15)25-22(26)28-13-16-17(23)9-6-10-18(16)24/h2-12H,13H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 427.36 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 3492101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).