2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C21H22N2O5S — CID 2575420

IUPAC2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-27-14-8-9-16(19(12-14)28-2)18(25)13-29-21-22-17-7-4-3-6-15(17)20(26)23(21)10-5-11-24/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3
InChIKeyZMUYJWXZUCNOOA-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.77
Rot. Bonds9

About 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 2575420) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID2575420
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-27-14-8-9-16(19(12-14)28-2)18(25)13-29-21-22-17-7-4-3-6-15(17)20(26)23(21)10-5-11-24/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3
InChIKeyZMUYJWXZUCNOOA-UHFFFAOYSA-N
XLogP2.77
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
N-(2,4-dimethoxyphenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3596491
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31130373
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2113560

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 2575420) is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is ZMUYJWXZUCNOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-14-8-9-16(19(12-14)28-2)18(25)13-29-21-22-17-7-4-3-6-15(17)20(26)23(21)10-5-11-24/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 414.48 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 2575420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).