[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

C26H26N2O6S — CID 3522283

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 3522283) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
• PubChem CID: 3522283
• Molecular Formula: C26H26N2O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.15
• IUPAC Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c(C)n1CC1CCCO1
• InChI: InChI=1S/C26H26N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)19-10-11-25(23(14-19)28(31)32)35-21-8-4-3-5-9-21/h3-5,8-11,13-14,20H,6-7,12,15-16H2,1-2H3
• InChIKey: BNWDGMOJRAVAFW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 100.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?

The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 3522283) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?

The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c(C)n1CC1CCCO1.

What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?

The InChIKey is BNWDGMOJRAVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)19-10-11-25(23(14-19)28(31)32)35-21-8-4-3-5-9-21/h3-5,8-11,13-14,20H,6-7,12,15-16H2,1-2H3.

What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 3522283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).