4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C28H28N4O5S2 — CID 53294195

About 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53294195) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53294195
• Molecular Formula: C28H28N4O5S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.15
• IUPAC Name: 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H28N4O5S2/c1-2-36-27(34)24-21-13-15-31(17-19-9-5-3-6-10-19)18-22(21)39-25(24)29-23(33)14-16-38-26-28(35)37-30-32(26)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3,(H-,29,30,33,34,35)
• InChIKey: QWOKEHZUWNPOHS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53294195) is 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCOC(=O)c1c(NC(=O)CCSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The InChIKey is QWOKEHZUWNPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-2-36-27(34)24-21-13-15-31(17-19-9-5-3-6-10-19)18-22(21)39-25(24)29-23(33)14-16-38-26-28(35)37-30-32(26)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3,(H-,29,30,33,34,35).

What are the key properties of 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 564.69 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6-benzyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53294195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).