[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate

C33H26N4O7S — CID 23258215

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 23258215) has the molecular formula C33H26N4O7S and a molecular weight of 622.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 23258215
• Molecular Formula: C33H26N4O7S
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.15
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: CSc1nn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2c1C#N
• InChI: InChI=1S/C33H26N4O7S/c1-45-28-24(19-34)29-36(17-18-37(29)35-28)30-27(44-33(40)23-15-9-4-10-16-23)26(43-32(39)22-13-7-3-8-14-22)25(42-30)20-41-31(38)21-11-5-2-6-12-21/h2-18,25-27,30H,20H2,1H3/t25-,26-,27-,30-/m1/s1
• InChIKey: SXJNUZLTJIDMCU-NSBPXKJOSA-N
• XLogP: 4.93
• TPSA: 134.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate (CID 23258215) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate is CSc1nn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2c1C#N.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is SXJNUZLTJIDMCU-NSBPXKJOSA-N. The full InChI is InChI=1S/C33H26N4O7S/c1-45-28-24(19-34)29-36(17-18-37(29)35-28)30-27(44-33(40)23-15-9-4-10-16-23)26(43-32(39)22-13-7-3-8-14-22)25(42-30)20-41-31(38)21-11-5-2-6-12-21/h2-18,25-27,30H,20H2,1H3/t25-,26-,27-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 622.66 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(7-cyano-6-methylsulfanylimidazo[2,1-e]pyrazol-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23258215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).