3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one

C17H16N2OS — CID 2535450

IUPAC3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)11-21-17-18-15-6-4-3-5-14(15)16(20)19(17)2/h3-10H,11H2,1-2H3
InChIKeyLCYNQMSGRBEIHC-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.53
Rot. Bonds3

About 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one

3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2535450) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2535450
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1
InChIInChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)11-21-17-18-15-6-4-3-5-14(15)16(20)19(17)2/h3-10H,11H2,1-2H3
InChIKeyLCYNQMSGRBEIHC-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one (CID 2535450) is 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one is Cc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is LCYNQMSGRBEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)11-21-17-18-15-6-4-3-5-14(15)16(20)19(17)2/h3-10H,11H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2535450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).