2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C22H13ClFN3OS — CID 4214228

IUPAC2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H13ClFN3OS/c23-18-11-16(9-10-19(18)24)27-21(28)17-7-3-4-8-20(17)26-22(27)29-13-15-6-2-1-5-14(15)12-25/h1-11H,13H2
InChIKeyNWVUSGYGZYQVSL-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.34
Rot. Bonds4

About 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 4214228) has the molecular formula C22H13ClFN3OS and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID4214228
Molecular FormulaC22H13ClFN3OS
Molecular Weight421.88 g/mol
Exact Mass421.05
IUPAC Name2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H13ClFN3OS/c23-18-11-16(9-10-19(18)24)27-21(28)17-7-3-4-8-20(17)26-22(27)29-13-15-6-2-1-5-14(15)12-25/h1-11H,13H2
InChIKeyNWVUSGYGZYQVSL-UHFFFAOYSA-N
XLogP5.34
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768946
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3448516
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 4214228) is 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NWVUSGYGZYQVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3OS/c23-18-11-16(9-10-19(18)24)27-21(28)17-7-3-4-8-20(17)26-22(27)29-13-15-6-2-1-5-14(15)12-25/h1-11H,13H2.
What are the key properties of 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 421.88 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4214228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).