3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one

C16H20N2O2S — CID 3143123

IUPAC3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1
InChIInChI=1S/C16H20N2O2S/c1-16(2)10-11(8-9-20-16)18-14(19)12-6-4-5-7-13(12)17-15(18)21-3/h4-7,11H,8-10H2,1-3H3
InChIKeyUSTDQPWLHGQZTO-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.25
Rot. Bonds2

About 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one

3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one (PubChem CID 3143123) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
PubChem CID3143123
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1
InChIInChI=1S/C16H20N2O2S/c1-16(2)10-11(8-9-20-16)18-14(19)12-6-4-5-7-13(12)17-15(18)21-3/h4-7,11H,8-10H2,1-3H3
InChIKeyUSTDQPWLHGQZTO-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one (CID 3143123) is 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one is CSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one?
The InChIKey is USTDQPWLHGQZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2)10-11(8-9-20-16)18-14(19)12-6-4-5-7-13(12)17-15(18)21-3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one?
3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one has a molecular weight of 304.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 3143123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).