2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one

C21H14F2N2OS — CID 23878433

IUPAC2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2N2OS/c22-17-11-10-15(12-18(17)23)25-20(26)16-8-4-5-9-19(16)24-21(25)27-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyLRKSMXXSBVSFNP-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.96
Rot. Bonds4

About 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one

2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one (PubChem CID 23878433) has the molecular formula C21H14F2N2OS and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
PubChem CID23878433
Molecular FormulaC21H14F2N2OS
Molecular Weight380.42 g/mol
Exact Mass380.08
IUPAC Name2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H14F2N2OS/c22-17-11-10-15(12-18(17)23)25-20(26)16-8-4-5-9-19(16)24-21(25)27-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyLRKSMXXSBVSFNP-UHFFFAOYSA-N
XLogP4.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one (CID 23878433) is 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one?
The InChIKey is LRKSMXXSBVSFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2OS/c22-17-11-10-15(12-18(17)23)25-20(26)16-8-4-5-9-19(16)24-21(25)27-13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one?
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one has a molecular weight of 380.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 23878433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).