3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one

C24H22N2O3S — CID 51365479

IUPAC3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-16-7-6-8-17(13-16)15-30-24-25-20-10-5-4-9-19(20)23(27)26(24)21-14-18(28-2)11-12-22(21)29-3/h4-14H,15H2,1-3H3
InChIKeyHJKUUGMRHFRXAS-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.00
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one

3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 51365479) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID51365479
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H22N2O3S/c1-16-7-6-8-17(13-16)15-30-24-25-20-10-5-4-9-19(20)23(27)26(24)21-14-18(28-2)11-12-22(21)29-3/h4-14H,15H2,1-3H3
InChIKeyHJKUUGMRHFRXAS-UHFFFAOYSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one (CID 51365479) is 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(OC)c(-n2c(SCc3cccc(C)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is HJKUUGMRHFRXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-16-7-6-8-17(13-16)15-30-24-25-20-10-5-4-9-19(20)23(27)26(24)21-14-18(28-2)11-12-22(21)29-3/h4-14H,15H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one?
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 51365479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).