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

C38H47ClF3N3O10S — CID 71727127

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

2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 71727127) has the molecular formula C38H47ClF3N3O10S and a molecular weight of 830.32 g/mol. Its IUPAC name is 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 71727127
• Molecular Formula: C38H47ClF3N3O10S
• Molecular Weight: 830.32 g/mol
• Exact Mass: 829.26
• IUPAC Name: 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCOCCOCCOc1cc(OCCOCCOCCOC)cc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCCC3)c1
• InChI: InChI=1S/C38H47ClF3N3O10S/c1-48-9-11-50-13-15-52-17-19-54-28-22-27(23-29(24-28)55-20-18-53-16-14-51-12-10-49-2)35(46)44-37-34(30-5-3-4-6-33(30)56-37)36(47)45-43-25-26-7-8-32(39)31(21-26)38(40,41)42/h7-8,21-25H,3-6,9-20H2,1-2H3,(H,44,46)(H,45,47)/b43-25+
• InChIKey: WPVDANWGVUFNSS-HYNHWIHPSA-N
• XLogP: 6.43
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.32
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 71727127) is 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCOCCOCCOc1cc(OCCOCCOCCOC)cc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCCC3)c1.

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

The InChIKey is WPVDANWGVUFNSS-HYNHWIHPSA-N. The full InChI is InChI=1S/C38H47ClF3N3O10S/c1-48-9-11-50-13-15-52-17-19-54-28-22-27(23-29(24-28)55-20-18-53-16-14-51-12-10-49-2)35(46)44-37-34(30-5-3-4-6-33(30)56-37)36(47)45-43-25-26-7-8-32(39)31(21-26)38(40,41)42/h7-8,21-25H,3-6,9-20H2,1-2H3,(H,44,46)(H,45,47)/b43-25+.

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

2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 830.32 g/mol, XLogP of 6.43, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]amino]-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71727127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).