2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one

C24H19Cl3N2O2S — CID 3827246

IUPAC2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1cc(-n2c(SCc3ccccc3)nc3ccc(Cl)cc3c2=O)c(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N2O2S/c1-14(2)31-22-12-21(18(26)11-19(22)27)29-23(30)17-10-16(25)8-9-20(17)28-24(29)32-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyBATSCLUGEVUPRA-UHFFFAOYSA-N
MW505.85 g/mol
LogP7.43
Rot. Bonds6

About 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one

2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one (PubChem CID 3827246) has the molecular formula C24H19Cl3N2O2S and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one
PubChem CID3827246
Molecular FormulaC24H19Cl3N2O2S
Molecular Weight505.85 g/mol
Exact Mass504.02
IUPAC Name2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one
SMILESCC(C)Oc1cc(-n2c(SCc3ccccc3)nc3ccc(Cl)cc3c2=O)c(Cl)cc1Cl
InChIInChI=1S/C24H19Cl3N2O2S/c1-14(2)31-22-12-21(18(26)11-19(22)27)29-23(30)17-10-16(25)8-9-20(17)28-24(29)32-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyBATSCLUGEVUPRA-UHFFFAOYSA-N
XLogP7.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 42805887
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 35191278
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
6-chloro-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 25471555
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one (CID 3827246) is 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one is CC(C)Oc1cc(-n2c(SCc3ccccc3)nc3ccc(Cl)cc3c2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one?
The InChIKey is BATSCLUGEVUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2O2S/c1-14(2)31-22-12-21(18(26)11-19(22)27)29-23(30)17-10-16(25)8-9-20(17)28-24(29)32-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one?
2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one has a molecular weight of 505.85 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-3-(2,4-dichloro-5-propan-2-yloxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3827246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).