4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C18H12N2O3S — CID 58280274

IUPAC4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2cccc3c2OCO3)c2ccccc21
InChIInChI=1S/C18H12N2O3S/c21-16-10-5-2-1-4-9(10)14-13(16)15(20-18(24)19-14)11-6-3-7-12-17(11)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24)
InChIKeyBKMAHXCWUSYGPZ-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.54
Rot. Bonds1

About 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 58280274) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID58280274
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2cccc3c2OCO3)c2ccccc21
InChIInChI=1S/C18H12N2O3S/c21-16-10-5-2-1-4-9(10)14-13(16)15(20-18(24)19-14)11-6-3-7-12-17(11)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24)
InChIKeyBKMAHXCWUSYGPZ-UHFFFAOYSA-N
XLogP2.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 58280274) is 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)NC2c2cccc3c2OCO3)c2ccccc21.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is BKMAHXCWUSYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-16-10-5-2-1-4-9(10)14-13(16)15(20-18(24)19-14)11-6-3-7-12-17(11)23-8-22-12/h1-7,15H,8H2,(H2,19,20,24).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 336.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 58280274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).