3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C36H32Cl3N3O4S — CID 73332655

About 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 73332655) has the molecular formula C36H32Cl3N3O4S and a molecular weight of 709.10 g/mol. Its IUPAC name is 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 73332655
• Molecular Formula: C36H32Cl3N3O4S
• Molecular Weight: 709.10 g/mol
• Exact Mass: 707.12
• IUPAC Name: 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(C(=O)NC2CCC(N(Cc3cccc(-c4ccncc4)c3)C(=O)c3sc4c(Cl)c(Cl)ccc4c3Cl)CC2)cc1OC
• InChI: InChI=1S/C36H32Cl3N3O4S/c1-45-29-13-6-24(19-30(29)46-2)35(43)41-25-7-9-26(10-8-25)42(20-21-4-3-5-23(18-21)22-14-16-40-17-15-22)36(44)34-31(38)27-11-12-28(37)32(39)33(27)47-34/h3-6,11-19,25-26H,7-10,20H2,1-2H3,(H,41,43)
• InChIKey: YOBAKXOCBRFXBK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.10
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 73332655) is 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(C(=O)NC2CCC(N(Cc3cccc(-c4ccncc4)c3)C(=O)c3sc4c(Cl)c(Cl)ccc4c3Cl)CC2)cc1OC.

What is the InChIKey of 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is YOBAKXOCBRFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl3N3O4S/c1-45-29-13-6-24(19-30(29)46-2)35(43)41-25-7-9-26(10-8-25)42(20-21-4-3-5-23(18-21)22-14-16-40-17-15-22)36(44)34-31(38)27-11-12-28(37)32(39)33(27)47-34/h3-6,11-19,25-26H,7-10,20H2,1-2H3,(H,41,43).

What are the key properties of 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?

3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 709.10 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73332655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).