2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one

C23H22ClFN2OS — CID 4198060

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1CCC1=CCCCC1
InChIInChI=1S/C23H22ClFN2OS/c24-19-10-6-11-20(25)18(19)15-29-23-26-21-12-5-4-9-17(21)22(28)27(23)14-13-16-7-2-1-3-8-16/h4-7,9-12H,1-3,8,13-15H2
InChIKeyWBMRDNOWGNMUEQ-UHFFFAOYSA-N
MW428.96 g/mol
LogP6.37
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one (PubChem CID 4198060) has the molecular formula C23H22ClFN2OS and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
PubChem CID4198060
Molecular FormulaC23H22ClFN2OS
Molecular Weight428.96 g/mol
Exact Mass428.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1CCC1=CCCCC1
InChIInChI=1S/C23H22ClFN2OS/c24-19-10-6-11-20(25)18(19)15-29-23-26-21-12-5-4-9-17(21)22(28)27(23)14-13-16-7-2-1-3-8-16/h4-7,9-12H,1-3,8,13-15H2
InChIKeyWBMRDNOWGNMUEQ-UHFFFAOYSA-N
XLogP6.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one (CID 4198060) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1CCC1=CCCCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The InChIKey is WBMRDNOWGNMUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2OS/c24-19-10-6-11-20(25)18(19)15-29-23-26-21-12-5-4-9-17(21)22(28)27(23)14-13-16-7-2-1-3-8-16/h4-7,9-12H,1-3,8,13-15H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one has a molecular weight of 428.96 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 4198060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).