2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

C25H22N2O4S — CID 16533078

IUPAC2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-31-19-13-11-17(12-14-19)23(28)16-32-25-26-22-10-5-4-9-21(22)24(29)27(25)18-7-6-8-20(15-18)30-2/h4-15H,3,16H2,1-2H3
InChIKeySFWNLSBCNUAFEH-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.77
Rot. Bonds8

About 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 16533078) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID16533078
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-31-19-13-11-17(12-14-19)23(28)16-32-25-26-22-10-5-4-9-21(22)24(29)27(25)18-7-6-8-20(15-18)30-2/h4-15H,3,16H2,1-2H3
InChIKeySFWNLSBCNUAFEH-UHFFFAOYSA-N
XLogP4.77
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
N-ethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2373680
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7428188

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (CID 16533078) is 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is SFWNLSBCNUAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-31-19-13-11-17(12-14-19)23(28)16-32-25-26-22-10-5-4-9-21(22)24(29)27(25)18-7-6-8-20(15-18)30-2/h4-15H,3,16H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 16533078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).