2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C21H21FN2O2S2 — CID 7869158

IUPAC2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCSc2ccccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C21H21FN2O2S2/c22-17-8-2-4-10-19(17)27-12-13-28-21-23-18-9-3-1-7-16(18)20(25)24(21)14-15-6-5-11-26-15/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyNNUHWXDSNQVAOE-OAHLLOKOSA-N
MW416.54 g/mol
LogP4.60
Rot. Bonds7

About 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7869158) has the molecular formula C21H21FN2O2S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7869158
Molecular FormulaC21H21FN2O2S2
Molecular Weight416.54 g/mol
Exact Mass416.10
IUPAC Name2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCSc2ccccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C21H21FN2O2S2/c22-17-8-2-4-10-19(17)27-12-13-28-21-23-18-9-3-1-7-16(18)20(25)24(21)14-15-6-5-11-26-15/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyNNUHWXDSNQVAOE-OAHLLOKOSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 25490734
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7869158) is 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCCSc2ccccc2F)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is NNUHWXDSNQVAOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN2O2S2/c22-17-8-2-4-10-19(17)27-12-13-28-21-23-18-9-3-1-7-16(18)20(25)24(21)14-15-6-5-11-26-15/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1.
What are the key properties of 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 416.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7869158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).