N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide

C42H35Cl2N3O4S — CID 18357247

About N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide

N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide (PubChem CID 18357247) has the molecular formula C42H35Cl2N3O4S and a molecular weight of 748.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
• PubChem CID: 18357247
• Molecular Formula: C42H35Cl2N3O4S
• Molecular Weight: 748.73 g/mol
• Exact Mass: 747.17
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1ccc(-c2sc3cc(C(=O)Nc4ccc(Cl)cc4)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C42H35Cl2N3O4S/c43-31-11-15-33(16-12-31)45-41(49)29-6-4-28(5-7-29)40-38(39(48)27-8-19-35(20-9-27)51-25-24-47-22-2-1-3-23-47)36-21-10-30(26-37(36)52-40)42(50)46-34-17-13-32(44)14-18-34/h4-21,26H,1-3,22-25H2,(H,45,49)(H,46,50)
• InChIKey: PXIYAHHRGDULQZ-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.73
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide (CID 18357247) is N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(-c2sc3cc(C(=O)Nc4ccc(Cl)cc4)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide?

The InChIKey is PXIYAHHRGDULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2N3O4S/c43-31-11-15-33(16-12-31)45-41(49)29-6-4-28(5-7-29)40-38(39(48)27-8-19-35(20-9-27)51-25-24-47-22-2-1-3-23-47)36-21-10-30(26-37(36)52-40)42(50)46-34-17-13-32(44)14-18-34/h4-21,26H,1-3,22-25H2,(H,45,49)(H,46,50).

What are the key properties of N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide?

N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide has a molecular weight of 748.73 g/mol, XLogP of 10.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 18357247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).