N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C30H21N5O2S — CID 137316349

About N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 137316349) has the molecular formula C30H21N5O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 137316349
• Molecular Formula: C30H21N5O2S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: O=C(Nc1ccc2cccc(O)c2n1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C30H21N5O2S/c36-26-9-5-6-19-11-16-28(32-29(19)26)33-30(37)23-8-1-2-10-27(23)38-21-13-14-22-24(34-35-25(22)18-21)15-12-20-7-3-4-17-31-20/h1-18,36H,(H,34,35)(H,32,33,37)/b15-12+
• InChIKey: IQILFWUXJVOBKI-NTCAYCPXSA-N
• XLogP: 6.79
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 137316349) is N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccc2cccc(O)c2n1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is IQILFWUXJVOBKI-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H21N5O2S/c36-26-9-5-6-19-11-16-28(32-29(19)26)33-30(37)23-8-1-2-10-27(23)38-21-13-14-22-24(34-35-25(22)18-21)15-12-20-7-3-4-17-31-20/h1-18,36H,(H,34,35)(H,32,33,37)/b15-12+.

What are the key properties of N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 515.60 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-hydroxyquinolin-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 137316349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).