N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H20N6O2S — CID 134156557

About N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134156557) has the molecular formula C28H20N6O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134156557
• Molecular Formula: C28H20N6O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C28H20N6O2S/c35-27(30-18-9-13-23-25(15-18)32-28(36)31-23)21-6-1-2-7-26(21)37-19-10-11-20-22(33-34-24(20)16-19)12-8-17-5-3-4-14-29-17/h1-16H,(H,30,35)(H,33,34)(H2,31,32,36)/b12-8+
• InChIKey: VHMJJBCMKQHMBS-XYOKQWHBSA-N
• XLogP: 5.70
• TPSA: 119.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134156557) is N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is VHMJJBCMKQHMBS-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H20N6O2S/c35-27(30-18-9-13-23-25(15-18)32-28(36)31-23)21-6-1-2-7-26(21)37-19-10-11-20-22(33-34-24(20)16-19)12-8-17-5-3-4-14-29-17/h1-16H,(H,30,35)(H,33,34)(H2,31,32,36)/b12-8+.

What are the key properties of N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 504.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134156557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).