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

C31H28N4OS — CID 134131702

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

N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134131702) has the molecular formula C31H28N4OS and a molecular weight of 504.66 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134131702
• Molecular Formula: C31H28N4OS
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.20
• IUPAC Name: N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C31H28N4OS/c1-3-21-10-9-11-22(4-2)30(21)33-31(36)26-13-5-6-14-29(26)37-24-16-17-25-27(34-35-28(25)20-24)18-15-23-12-7-8-19-32-23/h5-20H,3-4H2,1-2H3,(H,33,36)(H,34,35)/b18-15+
• InChIKey: ZQNYCTXLXYVELO-OBGWFSINSA-N
• XLogP: 7.66
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134131702) is N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

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

The canonical SMILES for N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CCc1cccc(CC)c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

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

The InChIKey is ZQNYCTXLXYVELO-OBGWFSINSA-N. The full InChI is InChI=1S/C31H28N4OS/c1-3-21-10-9-11-22(4-2)30(21)33-31(36)26-13-5-6-14-29(26)37-24-16-17-25-27(34-35-28(25)20-24)18-15-23-12-7-8-19-32-23/h5-20H,3-4H2,1-2H3,(H,33,36)(H,34,35)/b18-15+.

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

N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 504.66 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134131702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).