4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C26H23N3O5S2 — CID 53292187

About 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292187) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53292187
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: COC(=O)c1c(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C26H23N3O5S2/c1-33-25(31)22-19-13-12-17(16-8-4-2-5-9-16)14-20(19)36-23(22)27-21(30)15-35-24-26(32)34-28-29(24)18-10-6-3-7-11-18/h2-11,17H,12-15H2,1H3,(H-,27,28,30,31,32)
• InChIKey: YKSRDLGWJXWIPC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.88
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-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292187) is 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is COC(=O)c1c(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The InChIKey is YKSRDLGWJXWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-33-25(31)22-19-13-12-17(16-8-4-2-5-9-16)14-20(19)36-23(22)27-21(30)15-35-24-26(32)34-28-29(24)18-10-6-3-7-11-18/h2-11,17H,12-15H2,1H3,(H-,27,28,30,31,32).

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

4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 521.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).