N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

C20H18N5O4S2+ — CID 53292270

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (PubChem CID 53292270) has the molecular formula C20H18N5O4S2+ and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
• PubChem CID: 53292270
• Molecular Formula: C20H18N5O4S2+
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.08
• IUPAC Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)CSc3c(=O)o[nH][n+]3-c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C20H17N5O4S2/c1-12(26)24-8-7-14-15(9-21)18(31-16(14)10-24)22-17(27)11-30-19-20(28)29-23-25(19)13-5-3-2-4-6-13/h2-6H,7-8,10-11H2,1H3,(H-,22,23,27,28)/p+1
• InChIKey: JJZPMWSXFPQUKT-UHFFFAOYSA-O
• XLogP: 1.81
• TPSA: 123.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?

The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (CID 53292270) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is CC(=O)N1CCc2c(sc(NC(=O)CSc3c(=O)o[nH][n+]3-c3ccccc3)c2C#N)C1.

What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?

The InChIKey is JJZPMWSXFPQUKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O4S2/c1-12(26)24-8-7-14-15(9-21)18(31-16(14)10-24)22-17(27)11-30-19-20(28)29-23-25(19)13-5-3-2-4-6-13/h2-6H,7-8,10-11H2,1H3,(H-,22,23,27,28)/p+1.

What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide has a molecular weight of 456.53 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53292270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).