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

C28H22N4O2S — CID 134134451

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

N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134134451) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134134451
• Molecular Formula: C28H22N4O2S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: COc1cccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
• InChI: InChI=1S/C28H22N4O2S/c1-34-21-9-6-8-20(17-21)30-28(33)24-10-2-3-11-27(24)35-22-13-14-23-25(31-32-26(23)18-22)15-12-19-7-4-5-16-29-19/h2-18H,1H3,(H,30,33)(H,31,32)/b15-12+
• InChIKey: ZJSPPSDSZQMLHZ-NTCAYCPXSA-N
• XLogP: 6.54
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134134451) is N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is COc1cccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1.

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

The InChIKey is ZJSPPSDSZQMLHZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-34-21-9-6-8-20(17-21)30-28(33)24-10-2-3-11-27(24)35-22-13-14-23-25(31-32-26(23)18-22)15-12-19-7-4-5-16-29-19/h2-18H,1H3,(H,30,33)(H,31,32)/b15-12+.

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

N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 478.58 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134134451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).