3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one

C16H11ClN2O3S — CID 5049873

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23)
InChIKeyYBPVWSVNIXCYJX-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.49
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5049873) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5049873
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23)
InChIKeyYBPVWSVNIXCYJX-UHFFFAOYSA-N
XLogP3.49
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.49
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)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one (CID 5049873) is 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YBPVWSVNIXCYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 346.80 g/mol, XLogP of 3.49, 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)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).