2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one

C16H14N2O2S — CID 136741685

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C16H14N2O2S/c1-20-12-6-4-5-11(9-12)10-21-16-17-14-8-3-2-7-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyLIBVOLQLWOWQJK-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.22
Rot. Bonds4

About 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 136741685) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID136741685
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C16H14N2O2S/c1-20-12-6-4-5-11(9-12)10-21-16-17-14-8-3-2-7-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyLIBVOLQLWOWQJK-UHFFFAOYSA-N
XLogP3.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 136741685) is 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one is COc1cccc(CSc2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is LIBVOLQLWOWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-12-6-4-5-11(9-12)10-21-16-17-14-8-3-2-7-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136741685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).