4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde

C24H20N2O3S — CID 46479373

IUPAC4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20N2O3S/c1-16-7-10-19(11-8-16)26-23(28)20-5-3-4-6-21(20)25-24(26)30-15-18-13-17(14-27)9-12-22(18)29-2/h3-14H,15H2,1-2H3
InChIKeyCWBWIMNEVRSKOG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.81
Rot. Bonds6

About 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde

4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde (PubChem CID 46479373) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
PubChem CID46479373
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C24H20N2O3S/c1-16-7-10-19(11-8-16)26-23(28)20-5-3-4-6-21(20)25-24(26)30-15-18-13-17(14-27)9-12-22(18)29-2/h3-14H,15H2,1-2H3
InChIKeyCWBWIMNEVRSKOG-UHFFFAOYSA-N
XLogP4.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 19582578
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 8947099
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde (CID 46479373) is 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde is COc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde?
The InChIKey is CWBWIMNEVRSKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16-7-10-19(11-8-16)26-23(28)20-5-3-4-6-21(20)25-24(26)30-15-18-13-17(14-27)9-12-22(18)29-2/h3-14H,15H2,1-2H3.
What are the key properties of 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde?
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde has a molecular weight of 416.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 46479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).