2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C23H20N2OS — CID 18225738

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCc1cc(C)cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C23H20N2OS/c1-16-12-17(2)14-18(13-16)15-27-23-24-21-11-7-6-10-20(21)22(26)25(23)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeySZFKMOJZFXBTFO-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.29
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 18225738) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID18225738
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCc1cc(C)cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C23H20N2OS/c1-16-12-17(2)14-18(13-16)15-27-23-24-21-11-7-6-10-20(21)22(26)25(23)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeySZFKMOJZFXBTFO-UHFFFAOYSA-N
XLogP5.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 18225738) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is Cc1cc(C)cc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is SZFKMOJZFXBTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-12-17(2)14-18(13-16)15-27-23-24-21-11-7-6-10-20(21)22(26)25(23)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 372.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 18225738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).