3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2O2S — CID 2731104

IUPAC3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-3-8-14-13(9-10)15(19)18(16(21)17-14)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3,(H,17,21)
InChIKeyOSAYYWYKHRPJSS-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.37
Rot. Bonds2

About 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2731104) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2731104
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-10-3-8-14-13(9-10)15(19)18(16(21)17-14)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3,(H,17,21)
InChIKeyOSAYYWYKHRPJSS-UHFFFAOYSA-N
XLogP3.37
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 2731104) is 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OSAYYWYKHRPJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-3-8-14-13(9-10)15(19)18(16(21)17-14)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3,(H,17,21).
What are the key properties of 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2731104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).