2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C21H15ClN2OS — CID 2201201

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C21H15ClN2OS/c22-16-8-6-7-15(13-16)14-26-21-23-19-12-5-4-11-18(19)20(25)24(21)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyGXIYATIGYOVVML-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.33
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 2201201) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID2201201
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C21H15ClN2OS/c22-16-8-6-7-15(13-16)14-26-21-23-19-12-5-4-11-18(19)20(25)24(21)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyGXIYATIGYOVVML-UHFFFAOYSA-N
XLogP5.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
4-[[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 26970971
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one
CID 27805926
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 2201201) is 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is GXIYATIGYOVVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c22-16-8-6-7-15(13-16)14-26-21-23-19-12-5-4-11-18(19)20(25)24(21)17-9-2-1-3-10-17/h1-13H,14H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 378.88 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 2201201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).