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

C42H37N3O4S — CID 22001246

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

N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide (PubChem CID 22001246) has the molecular formula C42H37N3O4S and a molecular weight of 679.84 g/mol. Its IUPAC name is N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

• Compound Name: N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
• PubChem CID: 22001246
• Molecular Formula: C42H37N3O4S
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.25
• IUPAC Name: N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
• SMILES: O=C(Nc1ccccc1)c1ccc(-c2sc3cc(C(=O)Nc4ccccc4)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C42H37N3O4S/c46-39(29-18-21-35(22-19-29)49-27-26-45-24-8-3-9-25-45)38-36-23-20-32(42(48)44-34-12-6-2-7-13-34)28-37(36)50-40(38)30-14-16-31(17-15-30)41(47)43-33-10-4-1-5-11-33/h1-2,4-7,10-23,28H,3,8-9,24-27H2,(H,43,47)(H,44,48)
• InChIKey: GCMBDYZJVNESMC-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide (CID 22001246) is N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide.

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

The canonical SMILES for N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide is O=C(Nc1ccccc1)c1ccc(-c2sc3cc(C(=O)Nc4ccccc4)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.

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

The InChIKey is GCMBDYZJVNESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O4S/c46-39(29-18-21-35(22-19-29)49-27-26-45-24-8-3-9-25-45)38-36-23-20-32(42(48)44-34-12-6-2-7-13-34)28-37(36)50-40(38)30-14-16-31(17-15-30)41(47)43-33-10-4-1-5-11-33/h1-2,4-7,10-23,28H,3,8-9,24-27H2,(H,43,47)(H,44,48).

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

N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide has a molecular weight of 679.84 g/mol, XLogP of 9.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 22001246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).