2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide

C22H18N4OS — CID 131871370

About 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide

2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide (PubChem CID 131871370) has the molecular formula C22H18N4OS and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide.

Molecular Properties

• Compound Name: 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
• PubChem CID: 131871370
• Molecular Formula: C22H18N4OS
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.14
• IUPAC Name: 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
• SMILES: [2H][13C]([2H])([2H])NC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/i1+1D3
• InChIKey: RITAVMQDGBJQJZ-KQORAOOSSA-N
• XLogP: 4.64
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide?

The IUPAC name of 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide (CID 131871370) is 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide.

What is the SMILES notation for 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide?

The canonical SMILES for 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide is [2H][13C]([2H])([2H])NC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1.

What is the InChIKey of 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide?

The InChIKey is RITAVMQDGBJQJZ-KQORAOOSSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/i1+1D3.

What are the key properties of 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide?

2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide has a molecular weight of 390.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide is sourced from PubChem (CID 131871370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).