3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

C27H22N2O5S — CID 3626091

IUPAC3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3cc(C)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C27H22N2O5S/c1-16-8-11-23(33-3)22(12-16)29-26(31)20-6-4-5-7-21(20)28-27(29)35-15-17-13-25(30)34-24-14-18(32-2)9-10-19(17)24/h4-14H,15H2,1-3H3
InChIKeyJXHZTZARGKNOMY-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.11
Rot. Bonds6

About 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 3626091) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID3626091
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3cc(C)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C27H22N2O5S/c1-16-8-11-23(33-3)22(12-16)29-26(31)20-6-4-5-7-21(20)28-27(29)35-15-17-13-25(30)34-24-14-18(32-2)9-10-19(17)24/h4-14H,15H2,1-3H3
InChIKeyJXHZTZARGKNOMY-UHFFFAOYSA-N
XLogP5.11
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 2451777
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
3-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147411
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 3626091) is 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is COc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3cc(C)ccc3OC)cc(=O)oc2c1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is JXHZTZARGKNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-16-8-11-23(33-3)22(12-16)29-26(31)20-6-4-5-7-21(20)28-27(29)35-15-17-13-25(30)34-24-14-18(32-2)9-10-19(17)24/h4-14H,15H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 486.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3626091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).