2-benzylsulfanyl-3-methoxyquinazolin-4-one

C16H14N2O2S — CID 934945

IUPAC2-benzylsulfanyl-3-methoxyquinazolin-4-one
SMILESCOn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c1-20-18-15(19)13-9-5-6-10-14(13)17-16(18)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyKFYHLWRFEZJPLJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.75
Rot. Bonds4

About 2-benzylsulfanyl-3-methoxyquinazolin-4-one

2-benzylsulfanyl-3-methoxyquinazolin-4-one (PubChem CID 934945) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methoxyquinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methoxyquinazolin-4-one
PubChem CID934945
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-benzylsulfanyl-3-methoxyquinazolin-4-one
SMILESCOn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c1-20-18-15(19)13-9-5-6-10-14(13)17-16(18)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyKFYHLWRFEZJPLJ-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methoxyquinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-methoxyquinazolin-4-one (CID 934945) is 2-benzylsulfanyl-3-methoxyquinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-methoxyquinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-methoxyquinazolin-4-one is COn1c(SCc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-methoxyquinazolin-4-one?
The InChIKey is KFYHLWRFEZJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-18-15(19)13-9-5-6-10-14(13)17-16(18)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methoxyquinazolin-4-one?
2-benzylsulfanyl-3-methoxyquinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methoxyquinazolin-4-one is sourced from PubChem (CID 934945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).