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

C16H12N2O3S — CID 866361

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H,17,22)
InChIKeyZUDBMZFGZPAFOZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.84
Rot. Bonds2

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

3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 866361) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID866361
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H,17,22)
InChIKeyZUDBMZFGZPAFOZ-UHFFFAOYSA-N
XLogP2.84
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.84
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-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 866361) is 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZUDBMZFGZPAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H,17,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 312.35 g/mol, XLogP of 2.84, 2 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-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 866361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).