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

C31H22N4O2S — CID 137314354

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

N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 137314354) has the molecular formula C31H22N4O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 137314354
• Molecular Formula: C31H22N4O2S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: O=C(Nc1cccc2c(O)cccc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C31H22N4O2S/c36-29-12-6-9-22-23(29)10-5-11-26(22)33-31(37)25-8-1-2-13-30(25)38-21-15-16-24-27(34-35-28(24)19-21)17-14-20-7-3-4-18-32-20/h1-19,36H,(H,33,37)(H,34,35)/b17-14+
• InChIKey: KYMLVYLWIZKXQH-SAPNQHFASA-N
• XLogP: 7.39
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 137314354) is N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

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

The canonical SMILES for N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1cccc2c(O)cccc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

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

The InChIKey is KYMLVYLWIZKXQH-SAPNQHFASA-N. The full InChI is InChI=1S/C31H22N4O2S/c36-29-12-6-9-22-23(29)10-5-11-26(22)33-31(37)25-8-1-2-13-30(25)38-21-15-16-24-27(34-35-28(24)19-21)17-14-20-7-3-4-18-32-20/h1-19,36H,(H,33,37)(H,34,35)/b17-14+.

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

N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 514.61 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-hydroxynaphthalen-1-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 137314354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).