ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C23H23NO4S — CID 170650707

About ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 170650707) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 170650707
• Molecular Formula: C23H23NO4S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.13
• IUPAC Name: ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C2\C=C(c3ccccc3)OC2=O)sc2c1CCCCCC2
• InChI: InChI=1S/C23H23NO4S/c1-2-27-23(26)20-16-12-8-3-4-9-13-19(16)29-21(20)24-17-14-18(28-22(17)25)15-10-6-5-7-11-15/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3/b24-17+
• InChIKey: GMMFMDQGBJNGMT-JJIBRWJFSA-N
• XLogP: 5.25
• TPSA: 64.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 170650707) is ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(/N=C2\C=C(c3ccccc3)OC2=O)sc2c1CCCCCC2.

What is the InChIKey of ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is GMMFMDQGBJNGMT-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-2-27-23(26)20-16-12-8-3-4-9-13-19(16)29-21(20)24-17-14-18(28-22(17)25)15-10-6-5-7-11-15/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3/b24-17+.

What are the key properties of ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 170650707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).