7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C21H20ClFN2O3S — CID 41296647

IUPAC7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCCOc2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H20ClFN2O3S/c22-14-3-8-18-19(12-14)24-21(25(20(18)26)13-17-2-1-9-27-17)29-11-10-28-16-6-4-15(23)5-7-16/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1
InChIKeyQAEATRBMWHOZNL-KRWDZBQOSA-N
MW434.92 g/mol
LogP4.54
Rot. Bonds7

About 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 41296647) has the molecular formula C21H20ClFN2O3S and a molecular weight of 434.92 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID41296647
Molecular FormulaC21H20ClFN2O3S
Molecular Weight434.92 g/mol
Exact Mass434.09
IUPAC Name7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(SCCOc2ccc(F)cc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H20ClFN2O3S/c22-14-3-8-18-19(12-14)24-21(25(20(18)26)13-17-2-1-9-27-17)29-11-10-28-16-6-4-15(23)5-7-16/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1
InChIKeyQAEATRBMWHOZNL-KRWDZBQOSA-N
XLogP4.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
7-chloro-3-(oxolan-2-ylmethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 17469811
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 41296647) is 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(SCCOc2ccc(F)cc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is QAEATRBMWHOZNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClFN2O3S/c22-14-3-8-18-19(12-14)24-21(25(20(18)26)13-17-2-1-9-27-17)29-11-10-28-16-6-4-15(23)5-7-16/h3-8,12,17H,1-2,9-11,13H2/t17-/m0/s1.
What are the key properties of 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 434.92 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 41296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).