tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H26N5O5S2+ — CID 53292418

About tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 53292418) has the molecular formula C24H26N5O5S2+ and a molecular weight of 528.64 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 53292418
• Molecular Formula: C24H26N5O5S2+
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.14
• IUPAC Name: tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C24H25N5O5S2/c1-14(35-21-22(31)34-27-29(21)15-8-6-5-7-9-15)19(30)26-20-17(12-25)16-10-11-28(13-18(16)36-20)23(32)33-24(2,3)4/h5-9,14H,10-11,13H2,1-4H3,(H-,26,27,30,31)/p+1
• InChIKey: YJKAIAWJWJJWLK-UHFFFAOYSA-O
• XLogP: 3.59
• TPSA: 132.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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 tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 53292418) is tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is YJKAIAWJWJJWLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N5O5S2/c1-14(35-21-22(31)34-27-29(21)15-8-6-5-7-9-15)19(30)26-20-17(12-25)16-10-11-28(13-18(16)36-20)23(32)33-24(2,3)4/h5-9,14H,10-11,13H2,1-4H3,(H-,26,27,30,31)/p+1.

What are the key properties of tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyano-2-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 53292418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).