N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C35H41ClF3N3O7S — CID 71726501

About N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 71726501) has the molecular formula C35H41ClF3N3O7S and a molecular weight of 740.24 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
• PubChem CID: 71726501
• Molecular Formula: C35H41ClF3N3O7S
• Molecular Weight: 740.24 g/mol
• Exact Mass: 739.23
• IUPAC Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
• SMILES: COCCOCCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1
• InChI: InChI=1S/C35H41ClF3N3O7S/c1-34(2)10-9-26-29(21-34)50-33(30(26)32(44)42-40-22-23-7-8-28(36)27(19-23)35(37,38)39)41-31(43)24-5-4-6-25(20-24)49-18-17-48-16-15-47-14-13-46-12-11-45-3/h4-8,19-20,22H,9-18,21H2,1-3H3,(H,41,43)(H,42,44)/b40-22+
• InChIKey: LCPHDIADLINGRP-KEGTUQKMSA-N
• XLogP: 7.03
• TPSA: 116.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.24
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 71726501) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is COCCOCCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1.

What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?

The InChIKey is LCPHDIADLINGRP-KEGTUQKMSA-N. The full InChI is InChI=1S/C35H41ClF3N3O7S/c1-34(2)10-9-26-29(21-34)50-33(30(26)32(44)42-40-22-23-7-8-28(36)27(19-23)35(37,38)39)41-31(43)24-5-4-6-25(20-24)49-18-17-48-16-15-47-14-13-46-12-11-45-3/h4-8,19-20,22H,9-18,21H2,1-3H3,(H,41,43)(H,42,44)/b40-22+.

What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 740.24 g/mol, XLogP of 7.03, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).