5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2O3S — CID 87203020

IUPAC5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2cccc(OC)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-20-12-8-4-3-7-11(12)18-15(19)14-10(17-16(18)22)6-5-9-13(14)21-2/h3-9H,1-2H3,(H,17,22)
InChIKeyUHAUHNGWZXPALT-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.07
Rot. Bonds3

About 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 87203020) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID87203020
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2cccc(OC)c2c1=O
InChIInChI=1S/C16H14N2O3S/c1-20-12-8-4-3-7-11(12)18-15(19)14-10(17-16(18)22)6-5-9-13(14)21-2/h3-9H,1-2H3,(H,17,22)
InChIKeyUHAUHNGWZXPALT-UHFFFAOYSA-N
XLogP3.07
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 87203020) is 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1-n1c(=S)[nH]c2cccc(OC)c2c1=O.
What is the InChIKey of 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UHAUHNGWZXPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-12-8-4-3-7-11(12)18-15(19)14-10(17-16(18)22)6-5-9-13(14)21-2/h3-9H,1-2H3,(H,17,22).
What are the key properties of 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 314.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 87203020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).