4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C23H24N4O6S2 — CID 53292419

About 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292419) has the molecular formula C23H24N4O6S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53292419
• Molecular Formula: C23H24N4O6S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.11
• IUPAC Name: 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C23H24N4O6S2/c1-4-32-22(30)18-16-10-11-26(14(3)28)12-17(16)35-20(18)24-19(29)13(2)34-21-23(31)33-25-27(21)15-8-6-5-7-9-15/h5-9,13H,4,10-12H2,1-3H3,(H-,24,25,29,30,31)
• InChIKey: SLGPFPAFXNDNHU-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 128.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.29
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-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292419) is 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCOC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The InChIKey is SLGPFPAFXNDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S2/c1-4-32-22(30)18-16-10-11-26(14(3)28)12-17(16)35-20(18)24-19(29)13(2)34-21-23(31)33-25-27(21)15-8-6-5-7-9-15/h5-9,13H,4,10-12H2,1-3H3,(H-,24,25,29,30,31).

What are the key properties of 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 516.60 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).