2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one

C23H20N2OS — CID 2385702

IUPAC2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H20N2OS/c1-16-12-17(2)14-19(13-16)25-22(26)20-10-6-7-11-21(20)24-23(25)27-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyRNYUFKIRHDGMJO-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.29
Rot. Bonds4

About 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one

2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one (PubChem CID 2385702) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
PubChem CID2385702
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H20N2OS/c1-16-12-17(2)14-19(13-16)25-22(26)20-10-6-7-11-21(20)24-23(25)27-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyRNYUFKIRHDGMJO-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-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one (CID 2385702) is 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The InChIKey is RNYUFKIRHDGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-12-17(2)14-19(13-16)25-22(26)20-10-6-7-11-21(20)24-23(25)27-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-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-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 2385702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).