2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C23H24N2O5S — CID 41290913

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C23H24N2O5S/c1-28-15-9-10-21(29-2)18(12-15)20(26)14-31-23-24-19-8-4-3-7-17(19)22(27)25(23)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyDGECLROXRARGKY-INIZCTEOSA-N
MW440.52 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 41290913) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID41290913
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C23H24N2O5S/c1-28-15-9-10-21(29-2)18(12-15)20(26)14-31-23-24-19-8-4-3-7-17(19)22(27)25(23)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyDGECLROXRARGKY-INIZCTEOSA-N
XLogP3.57
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8581817
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 55373642
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 41290913) is 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is COc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is DGECLROXRARGKY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-28-15-9-10-21(29-2)18(12-15)20(26)14-31-23-24-19-8-4-3-7-17(19)22(27)25(23)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 440.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 41290913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).