2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one

C22H17ClN2OS — CID 51365254

IUPAC2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H17ClN2OS/c23-19-12-6-4-10-17(19)14-25-21(26)18-11-5-7-13-20(18)24-22(25)27-15-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyMODFKOCAINIXKP-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.39
Rot. Bonds5

About 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one

2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one (PubChem CID 51365254) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
PubChem CID51365254
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H17ClN2OS/c23-19-12-6-4-10-17(19)14-25-21(26)18-11-5-7-13-20(18)24-22(25)27-15-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyMODFKOCAINIXKP-UHFFFAOYSA-N
XLogP5.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 24526797
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 39803813
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38827455
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
CID 7748642
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7235274
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one (CID 51365254) is 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
The InChIKey is MODFKOCAINIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c23-19-12-6-4-10-17(19)14-25-21(26)18-11-5-7-13-20(18)24-22(25)27-15-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one?
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one has a molecular weight of 392.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 51365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).