N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C36H40N2O3S — CID 126020769

About N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126020769) has the molecular formula C36H40N2O3S and a molecular weight of 580.79 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• PubChem CID: 126020769
• Molecular Formula: C36H40N2O3S
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C36H40N2O3S/c1-5-40-32-21-27(18-19-31(32)41-23-28-14-10-12-24(2)20-28)22-37-36-34(29-15-8-6-7-9-17-33(29)42-36)35(39)38-30-16-11-13-25(3)26(30)4/h10-14,16,18-22H,5-9,15,17,23H2,1-4H3,(H,38,39)
• InChIKey: MKRNEXFSUAODRS-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126020769) is N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2cccc(C)c2C)CCCCCC3)ccc1OCc1cccc(C)c1.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The InChIKey is MKRNEXFSUAODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O3S/c1-5-40-32-21-27(18-19-31(32)41-23-28-14-10-12-24(2)20-28)22-37-36-34(29-15-8-6-7-9-17-33(29)42-36)35(39)38-30-16-11-13-25(3)26(30)4/h10-14,16,18-22H,5-9,15,17,23H2,1-4H3,(H,38,39).

What are the key properties of N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 580.79 g/mol, XLogP of 9.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126020769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).