4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C23H16FN3OS — CID 33111662

IUPAC4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C23H16FN3OS/c1-15-6-11-18(12-20(15)24)27-22(28)19-4-2-3-5-21(19)26-23(27)29-14-17-9-7-16(13-25)8-10-17/h2-12H,14H2,1H3
InChIKeyZBLPSYRYPNKHOA-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.00
Rot. Bonds4

About 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 33111662) has the molecular formula C23H16FN3OS and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID33111662
Molecular FormulaC23H16FN3OS
Molecular Weight401.47 g/mol
Exact Mass401.10
IUPAC Name4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C23H16FN3OS/c1-15-6-11-18(12-20(15)24)27-22(28)19-4-2-3-5-21(19)26-23(27)29-14-17-9-7-16(13-25)8-10-17/h2-12H,14H2,1H3
InChIKeyZBLPSYRYPNKHOA-UHFFFAOYSA-N
XLogP5.00
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
CID 33113620
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 33111662) is 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1F.
What is the InChIKey of 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ZBLPSYRYPNKHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3OS/c1-15-6-11-18(12-20(15)24)27-22(28)19-4-2-3-5-21(19)26-23(27)29-14-17-9-7-16(13-25)8-10-17/h2-12H,14H2,1H3.
What are the key properties of 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 33111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).