5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C34H26N6O2S — CID 91180053

About 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 91180053) has the molecular formula C34H26N6O2S and a molecular weight of 582.69 g/mol. Its IUPAC name is 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 91180053
• Molecular Formula: C34H26N6O2S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.18
• IUPAC Name: 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2C(Nc2ccc3sc(C(=O)NCc4cccnc4)cc3c2)C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H26N6O2S/c35-17-23-8-10-24(11-9-23)21-40-22-37-20-29(40)32(33(41)26-6-2-1-3-7-26)39-28-12-13-30-27(15-28)16-31(43-30)34(42)38-19-25-5-4-14-36-18-25/h1-16,18,20,22,32,39H,19,21H2,(H,38,42)
• InChIKey: WFZLUHUYCBGSOU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 91180053) is 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is N#Cc1ccc(Cn2cncc2C(Nc2ccc3sc(C(=O)NCc4cccnc4)cc3c2)C(=O)c2ccccc2)cc1.

What is the InChIKey of 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is WFZLUHUYCBGSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O2S/c35-17-23-8-10-24(11-9-23)21-40-22-37-20-29(40)32(33(41)26-6-2-1-3-7-26)39-28-12-13-30-27(15-28)16-31(43-30)34(42)38-19-25-5-4-14-36-18-25/h1-16,18,20,22,32,39H,19,21H2,(H,38,42).

What are the key properties of 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 582.69 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).