3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

C20H18N2OS2 — CID 8861545

About 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (PubChem CID 8861545) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

Molecular Properties

• Compound Name: 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
• PubChem CID: 8861545
• Molecular Formula: C20H18N2OS2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.09
• IUPAC Name: 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
• SMILES: CCc1cccc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccccc2)c1
• InChI: InChI=1S/C20H18N2OS2/c1-2-15-8-6-9-16(14-15)21-20(24)18(22-11-4-3-5-12-22)19(23)17-10-7-13-25-17/h3-14H,2H2,1H3,(H-,21,23,24)
• InChIKey: USPTYWFRSRSKLT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 38.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?

The IUPAC name of 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (CID 8861545) is 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

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

The canonical SMILES for 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is CCc1cccc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccccc2)c1.

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

The InChIKey is USPTYWFRSRSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-2-15-8-6-9-16(14-15)21-20(24)18(22-11-4-3-5-12-22)19(23)17-10-7-13-25-17/h3-14H,2H2,1H3,(H-,21,23,24).

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

3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate has a molecular weight of 366.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is sourced from PubChem (CID 8861545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).