4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C25H28N4O3S2 — CID 53293041

About 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53293041) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53293041
• Molecular Formula: C25H28N4O3S2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.16
• IUPAC Name: 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H28N4O3S2/c1-5-19(34-23-24(31)32-28-29(23)16-9-7-6-8-10-16)21(30)27-22-18(14-26)17-12-11-15(25(2,3)4)13-20(17)33-22/h6-10,15,19H,5,11-13H2,1-4H3,(H-,27,28,30,31)
• InChIKey: NGORICRKVWOJBZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53293041) is 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.

What is the InChIKey of 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The InChIKey is NGORICRKVWOJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-5-19(34-23-24(31)32-28-29(23)16-9-7-6-8-10-16)21(30)27-22-18(14-26)17-12-11-15(25(2,3)4)13-20(17)33-22/h6-10,15,19H,5,11-13H2,1-4H3,(H-,27,28,30,31).

What are the key properties of 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 496.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).