4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C23H25N3O6S2 — CID 53291845

About 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53291845) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 53291845
• Molecular Formula: C23H25N3O6S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.12
• IUPAC Name: 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COC(=O)c1c(NC(=O)CSc2c([O-])on[n+]2-c2ccc(OC)cc2)sc2c1CCCCCC2
• InChI: InChI=1S/C23H25N3O6S2/c1-30-15-11-9-14(10-12-15)26-21(23(29)32-25-26)33-13-18(27)24-20-19(22(28)31-2)16-7-5-3-4-6-8-17(16)34-20/h9-12H,3-8,13H2,1-2H3,(H-,24,25,27,28,29)
• InChIKey: WUJRYKOIWNRIEG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.27
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-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53291845) is 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COC(=O)c1c(NC(=O)CSc2c([O-])on[n+]2-c2ccc(OC)cc2)sc2c1CCCCCC2.

What is the InChIKey of 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is WUJRYKOIWNRIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-30-15-11-9-14(10-12-15)26-21(23(29)32-25-26)33-13-18(27)24-20-19(22(28)31-2)16-7-5-3-4-6-8-17(16)34-20/h9-12H,3-8,13H2,1-2H3,(H-,24,25,27,28,29).

What are the key properties of 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 503.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).