2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one

C22H21FN2O4S — CID 55373642

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1F
InChIInChI=1S/C22H21FN2O4S/c1-28-20-9-8-14(11-17(20)23)19(26)13-30-22-24-18-7-3-2-6-16(18)21(27)25(22)12-15-5-4-10-29-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
InChIKeyNPAOEPPAIMZECK-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one (PubChem CID 55373642) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
PubChem CID55373642
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1F
InChIInChI=1S/C22H21FN2O4S/c1-28-20-9-8-14(11-17(20)23)19(26)13-30-22-24-18-7-3-2-6-16(18)21(27)25(22)12-15-5-4-10-29-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
InChIKeyNPAOEPPAIMZECK-UHFFFAOYSA-N
XLogP3.70
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647693
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one (CID 55373642) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one is COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The InChIKey is NPAOEPPAIMZECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-28-20-9-8-14(11-17(20)23)19(26)13-30-22-24-18-7-3-2-6-16(18)21(27)25(22)12-15-5-4-10-29-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one?
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one has a molecular weight of 428.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 55373642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).