2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C35H36N2O5S — CID 126016811

About 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126016811) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• PubChem CID: 126016811
• Molecular Formula: C35H36N2O5S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2C)CCCCCC3)ccc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H36N2O5S/c1-3-39-30-18-24(14-16-28(30)40-21-25-15-17-29-31(19-25)42-22-41-29)20-36-35-33(26-11-6-4-5-7-13-32(26)43-35)34(38)37-27-12-9-8-10-23(27)2/h8-10,12,14-20H,3-7,11,13,21-22H2,1-2H3,(H,37,38)
• InChIKey: BIQZFDJCNSTZKD-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126016811) is 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2C)CCCCCC3)ccc1OCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The InChIKey is BIQZFDJCNSTZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-3-39-30-18-24(14-16-28(30)40-21-25-15-17-29-31(19-25)42-22-41-29)20-36-35-33(26-11-6-4-5-7-13-32(26)43-35)34(38)37-27-12-9-8-10-23(27)2/h8-10,12,14-20H,3-7,11,13,21-22H2,1-2H3,(H,37,38).

What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126016811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).