3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one

C25H18F2N4O2S — CID 46824343

IUPAC3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(C(C)Sc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)o2)cc1
InChIInChI=1S/C25H18F2N4O2S/c1-14-7-9-16(10-8-14)23-30-29-22(33-23)15(2)34-25-28-20-6-4-3-5-18(20)24(32)31(25)21-12-11-17(26)13-19(21)27/h3-13,15H,1-2H3
InChIKeyPDVKOEWZHATVRO-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.88
Rot. Bonds5

About 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one

3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one (PubChem CID 46824343) has the molecular formula C25H18F2N4O2S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one
PubChem CID46824343
Molecular FormulaC25H18F2N4O2S
Molecular Weight476.51 g/mol
Exact Mass476.11
IUPAC Name3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-c2nnc(C(C)Sc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)o2)cc1
InChIInChI=1S/C25H18F2N4O2S/c1-14-7-9-16(10-8-14)23-30-29-22(33-23)15(2)34-25-28-20-6-4-3-5-18(20)24(32)31(25)21-12-11-17(26)13-19(21)27/h3-13,15H,1-2H3
InChIKeyPDVKOEWZHATVRO-UHFFFAOYSA-N
XLogP5.88
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55384871
3-(2,4-difluorophenyl)-2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 75863016
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2586102
2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 7628835
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(2,4-difluorophenyl)-2-methylquinazolin-4-one
CID 2824755
6-chloro-3-(2,4-difluorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 136966181
N-(cyclohexylmethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42973964
3-(2,4-difluorophenyl)-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 9491393
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one (CID 46824343) is 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one is Cc1ccc(-c2nnc(C(C)Sc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)o2)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one?
The InChIKey is PDVKOEWZHATVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2S/c1-14-7-9-16(10-8-14)23-30-29-22(33-23)15(2)34-25-28-20-6-4-3-5-18(20)24(32)31(25)21-12-11-17(26)13-19(21)27/h3-13,15H,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one?
3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one has a molecular weight of 476.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46824343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).