3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one

C15H10N2O3S — CID 3242044

IUPAC3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S/c18-14-10-3-1-2-4-11(10)16-15(21)17(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,16,21)
InChIKeyPBUPBKKMDRUMBF-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.78
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3242044) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3242044
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S/c18-14-10-3-1-2-4-11(10)16-15(21)17(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,16,21)
InChIKeyPBUPBKKMDRUMBF-UHFFFAOYSA-N
XLogP2.78
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.78
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 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3242044) is 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PBUPBKKMDRUMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c18-14-10-3-1-2-4-11(10)16-15(21)17(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,16,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 298.32 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3242044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).