3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C25H22N2O3S — CID 18292230

IUPAC3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCOc1cccc(-n2c(SC(C)C(=O)c3ccc(C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N2O3S/c1-16-11-13-18(14-12-16)23(28)17(2)31-25-26-22-10-5-4-9-21(22)24(29)27(25)19-7-6-8-20(15-19)30-3/h4-15,17H,1-3H3
InChIKeyBNNPMWYHRBJPNK-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.07
Rot. Bonds6

About 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 18292230) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID18292230
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCOc1cccc(-n2c(SC(C)C(=O)c3ccc(C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H22N2O3S/c1-16-11-13-18(14-12-16)23(28)17(2)31-25-26-22-10-5-4-9-21(22)24(29)27(25)19-7-6-8-20(15-19)30-3/h4-15,17H,1-3H3
InChIKeyBNNPMWYHRBJPNK-UHFFFAOYSA-N
XLogP5.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
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CID 7440062
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 46644254
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112779487
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46616970
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430121
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 18292230) is 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is COc1cccc(-n2c(SC(C)C(=O)c3ccc(C)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is BNNPMWYHRBJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-11-13-18(14-12-16)23(28)17(2)31-25-26-22-10-5-4-9-21(22)24(29)27(25)19-7-6-8-20(15-19)30-3/h4-15,17H,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 430.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 18292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).