methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate

C37H33N4O5PS — CID 159473420

About methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate

methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate (PubChem CID 159473420) has the molecular formula C37H33N4O5PS and a molecular weight of 676.74 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
• PubChem CID: 159473420
• Molecular Formula: C37H33N4O5PS
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.19
• IUPAC Name: methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(P(=O)(C[C@@H](C)C(=O)OC)Oc3cccc4ccccc34)c2c1
• InChI: InChI=1S/C37H33N4O5PS/c1-25(37(43)45-3)24-47(44,46-34-16-10-12-26-11-4-5-14-29(26)34)41-33-23-28(48-35-17-7-6-15-31(35)36(42)38-2)19-20-30(33)32(40-41)21-18-27-13-8-9-22-39-27/h4-23,25H,24H2,1-3H3,(H,38,42)/b21-18+/t25-,47?/m1/s1
• InChIKey: PIAUQCBEJCENDI-CGEFWJDESA-N
• XLogP: 8.19
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The IUPAC name of methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate (CID 159473420) is methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate.

What is the SMILES notation for methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The canonical SMILES for methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(P(=O)(C[C@@H](C)C(=O)OC)Oc3cccc4ccccc34)c2c1.

What is the InChIKey of methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

The InChIKey is PIAUQCBEJCENDI-CGEFWJDESA-N. The full InChI is InChI=1S/C37H33N4O5PS/c1-25(37(43)45-3)24-47(44,46-34-16-10-12-26-11-4-5-14-29(26)34)41-33-23-28(48-35-17-7-6-15-31(35)36(42)38-2)19-20-30(33)32(40-41)21-18-27-13-8-9-22-39-27/h4-23,25H,24H2,1-3H3,(H,38,42)/b21-18+/t25-,47?/m1/s1.

What are the key properties of methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate?

methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate has a molecular weight of 676.74 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate is sourced from PubChem (CID 159473420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).