4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C15H15N5O4S2 — CID 53292199

About 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292199) has the molecular formula C15H15N5O4S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53292199
• Molecular Formula: C15H15N5O4S2
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.06
• IUPAC Name: 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)CSc3c([O-])on[n+]3C)c2C#N)C1
• InChI: InChI=1S/C15H15N5O4S2/c1-8(21)20-4-3-9-10(5-16)13(26-11(9)6-20)17-12(22)7-25-14-15(23)24-18-19(14)2/h3-4,6-7H2,1-2H3,(H-,17,18,22,23)
• InChIKey: SWWOGQNENZFTNP-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292199) is 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CC(=O)N1CCc2c(sc(NC(=O)CSc3c([O-])on[n+]3C)c2C#N)C1.

What is the InChIKey of 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is SWWOGQNENZFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S2/c1-8(21)20-4-3-9-10(5-16)13(26-11(9)6-20)17-12(22)7-25-14-15(23)24-18-19(14)2/h3-4,6-7H2,1-2H3,(H-,17,18,22,23).

What are the key properties of 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 393.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).