3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C20H18ClN2O2S2+ — CID 135761274

About 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135761274) has the molecular formula C20H18ClN2O2S2+ and a molecular weight of 417.96 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• PubChem CID: 135761274
• Molecular Formula: C20H18ClN2O2S2+
• Molecular Weight: 417.96 g/mol
• Exact Mass: 417.05
• IUPAC Name: 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• SMILES: CCOc1ccccc1NC(=S)C(=C(O)c1ccc(Cl)s1)[n+]1ccccc1
• InChI: InChI=1S/C20H17ClN2O2S2/c1-2-25-15-9-5-4-8-14(15)22-20(26)18(23-12-6-3-7-13-23)19(24)16-10-11-17(21)27-16/h3-13H,2H2,1H3,(H-,22,24,26)/p+1
• InChIKey: SNZFIXRXMQEBMR-UHFFFAOYSA-O
• XLogP: 5.41
• TPSA: 45.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135761274) is 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCOc1ccccc1NC(=S)C(=C(O)c1ccc(Cl)s1)[n+]1ccccc1.

What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The InChIKey is SNZFIXRXMQEBMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClN2O2S2/c1-2-25-15-9-5-4-8-14(15)22-20(26)18(23-12-6-3-7-13-23)19(24)16-10-11-17(21)27-16/h3-13H,2H2,1H3,(H-,22,24,26)/p+1.

What are the key properties of 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 417.96 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135761274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).