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

C23H22ClFN2OS — CID 5158913

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCC1=CCCCC1
InChIInChI=1S/C23H22ClFN2OS/c24-20-14-18(25)11-10-17(20)15-29-23-26-21-9-5-4-8-19(21)22(28)27(23)13-12-16-6-2-1-3-7-16/h4-6,8-11,14H,1-3,7,12-13,15H2
InChIKeyPPVGAKAPILBZDW-UHFFFAOYSA-N
MW428.96 g/mol
LogP6.37
Rot. Bonds6

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

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one (PubChem CID 5158913) has the molecular formula C23H22ClFN2OS and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
PubChem CID5158913
Molecular FormulaC23H22ClFN2OS
Molecular Weight428.96 g/mol
Exact Mass428.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCC1=CCCCC1
InChIInChI=1S/C23H22ClFN2OS/c24-20-14-18(25)11-10-17(20)15-29-23-26-21-9-5-4-8-19(21)22(28)27(23)13-12-16-6-2-1-3-7-16/h4-6,8-11,14H,1-3,7,12-13,15H2
InChIKeyPPVGAKAPILBZDW-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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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5054564
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2089296
3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577765
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4233306
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857102

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one (CID 5158913) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCC1=CCCCC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
The InChIKey is PPVGAKAPILBZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2OS/c24-20-14-18(25)11-10-17(20)15-29-23-26-21-9-5-4-8-19(21)22(28)27(23)13-12-16-6-2-1-3-7-16/h4-6,8-11,14H,1-3,7,12-13,15H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one?
2-[(2-chloro-4-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-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 5158913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).