2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one

C22H15Cl2FN2OS — CID 4587733

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H15Cl2FN2OS/c23-18-5-3-6-19(24)17(18)13-29-22-26-20-7-2-1-4-16(20)21(28)27(22)12-14-8-10-15(25)11-9-14/h1-11H,12-13H2
InChIKeyTWNXORGNPVTAIJ-UHFFFAOYSA-N
MW445.35 g/mol
LogP6.18
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one (PubChem CID 4587733) has the molecular formula C22H15Cl2FN2OS and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
PubChem CID4587733
Molecular FormulaC22H15Cl2FN2OS
Molecular Weight445.35 g/mol
Exact Mass444.03
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H15Cl2FN2OS/c23-18-5-3-6-19(24)17(18)13-29-22-26-20-7-2-1-4-16(20)21(28)27(22)12-14-8-10-15(25)11-9-14/h1-11H,12-13H2
InChIKeyTWNXORGNPVTAIJ-UHFFFAOYSA-N
XLogP6.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one with MolForge

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Related Compounds

2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
3-[(4-fluorophenyl)methyl]-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7225921
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860877
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one (CID 4587733) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The InChIKey is TWNXORGNPVTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2OS/c23-18-5-3-6-19(24)17(18)13-29-22-26-20-7-2-1-4-16(20)21(28)27(22)12-14-8-10-15(25)11-9-14/h1-11H,12-13H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one has a molecular weight of 445.35 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 4587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).