2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

C22H23ClFN3O2S — CID 2089296

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCOCC1
InChIInChI=1S/C22H23ClFN3O2S/c23-19-14-17(24)7-6-16(19)15-30-22-25-20-5-2-1-4-18(20)21(28)27(22)9-3-8-26-10-12-29-13-11-26/h1-2,4-7,14H,3,8-13,15H2
InChIKeyCIFMSJRDMICBPG-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.20
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (PubChem CID 2089296) has the molecular formula C22H23ClFN3O2S and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
PubChem CID2089296
Molecular FormulaC22H23ClFN3O2S
Molecular Weight447.96 g/mol
Exact Mass447.12
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCOCC1
InChIInChI=1S/C22H23ClFN3O2S/c23-19-14-17(24)7-6-16(19)15-30-22-25-20-5-2-1-4-18(20)21(28)27(22)9-3-8-26-10-12-29-13-11-26/h1-2,4-7,14H,3,8-13,15H2
InChIKeyCIFMSJRDMICBPG-UHFFFAOYSA-N
XLogP4.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 24618686
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
3-(3-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 4963457
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087616
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2161219
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4817925
N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2420603
3-(3-morpholin-4-ylpropyl)-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7868937

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (CID 2089296) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCOCC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The InChIKey is CIFMSJRDMICBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2S/c23-19-14-17(24)7-6-16(19)15-30-22-25-20-5-2-1-4-18(20)21(28)27(22)9-3-8-26-10-12-29-13-11-26/h1-2,4-7,14H,3,8-13,15H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one has a molecular weight of 447.96 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 2089296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).