3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

C20H16N2O3S2 — CID 5109371

About 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (PubChem CID 5109371) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
• PubChem CID: 5109371
• Molecular Formula: C20H16N2O3S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.06
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
• SMILES: [O-]C(=C(C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1cccs1
• InChI: InChI=1S/C20H16N2O3S2/c23-19(17-5-4-10-27-17)18(22-8-2-1-3-9-22)20(26)21-12-14-6-7-15-16(11-14)25-13-24-15/h1-11H,12-13H2,(H-,21,23,26)
• InChIKey: LTOKKBOAIOCQOK-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 57.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (CID 5109371) is 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is [O-]C(=C(C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1cccs1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?

The InChIKey is LTOKKBOAIOCQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-19(17-5-4-10-27-17)18(22-8-2-1-3-9-22)20(26)21-12-14-6-7-15-16(11-14)25-13-24-15/h1-11H,12-13H2,(H-,21,23,26).

What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?

3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate has a molecular weight of 396.49 g/mol, XLogP of 2.57, 5 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-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is sourced from PubChem (CID 5109371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).