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

C25H21N5O3S2 — CID 53292297

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

4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292297) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53292297
• Molecular Formula: C25H21N5O3S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.11
• IUPAC Name: 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: N#Cc1c(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C25H21N5O3S2/c26-13-20-19-11-12-29(14-17-7-3-1-4-8-17)15-21(19)35-23(20)27-22(31)16-34-24-25(32)33-28-30(24)18-9-5-2-6-10-18/h1-10H,11-12,14-16H2,(H-,27,28,31,32)
• InChIKey: DXJWBOPYXHHBPI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.25
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-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292297) is 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is N#Cc1c(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is DXJWBOPYXHHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c26-13-20-19-11-12-29(14-17-7-3-1-4-8-17)15-21(19)35-23(20)27-22(31)16-34-24-25(32)33-28-30(24)18-9-5-2-6-10-18/h1-10H,11-12,14-16H2,(H-,27,28,31,32).

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

4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 503.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).