2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one

C25H24N2OS — CID 3427684

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N2OS/c1-25(2,3)19-15-13-18(14-16-19)17-29-24-26-22-12-8-7-11-21(22)23(28)27(24)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3
InChIKeyCTUQOUHLVLUVFS-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.98
Rot. Bonds4

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

2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 3427684) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID3427684
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N2OS/c1-25(2,3)19-15-13-18(14-16-19)17-29-24-26-22-12-8-7-11-21(22)23(28)27(24)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3
InChIKeyCTUQOUHLVLUVFS-UHFFFAOYSA-N
XLogP5.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 35358675
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 3427684) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is CTUQOUHLVLUVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-25(2,3)19-15-13-18(14-16-19)17-29-24-26-22-12-8-7-11-21(22)23(28)27(24)20-9-5-4-6-10-20/h4-16H,17H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 400.55 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 3427684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).