2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one

C25H22N2O3S — CID 2537078

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C25H22N2O3S/c1-16-7-6-8-20(13-16)27-24(29)21-9-4-5-10-22(21)26-25(27)31-15-19-14-18(17(2)28)11-12-23(19)30-3/h4-14H,15H2,1-3H3
InChIKeyBALGLXVDJIQVRU-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.20
Rot. Bonds6

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 2537078) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID2537078
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C25H22N2O3S/c1-16-7-6-8-20(13-16)27-24(29)21-9-4-5-10-22(21)26-25(27)31-15-19-14-18(17(2)28)11-12-23(19)30-3/h4-14H,15H2,1-3H3
InChIKeyBALGLXVDJIQVRU-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one (CID 2537078) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one is COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is BALGLXVDJIQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-7-6-8-20(13-16)27-24(29)21-9-4-5-10-22(21)26-25(27)31-15-19-14-18(17(2)28)11-12-23(19)30-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 430.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2537078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).