[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C32H23N5O6S2 — CID 21172285

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172285) has the molecular formula C32H23N5O6S2 and a molecular weight of 637.70 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172285
• Molecular Formula: C32H23N5O6S2
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.11
• IUPAC Name: [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(-c5cccs5)c4C#N)C3=O)cc2)cc1
• InChI: InChI=1S/C32H23N5O6S2/c1-2-42-21-11-7-18(8-12-21)24(38)17-43-32(41)19-5-9-20(10-6-19)37-27(39)14-26(31(37)40)45-30-23(16-34)28(25-4-3-13-44-25)22(15-33)29(35)36-30/h3-13,26H,2,14,17H2,1H3,(H2,35,36)
• InChIKey: GGLBBWZGAQNDOX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 176.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172285) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(-c5cccs5)c4C#N)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is GGLBBWZGAQNDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O6S2/c1-2-42-21-11-7-18(8-12-21)24(38)17-43-32(41)19-5-9-20(10-6-19)37-27(39)14-26(31(37)40)45-30-23(16-34)28(25-4-3-13-44-25)22(15-33)29(35)36-30/h3-13,26H,2,14,17H2,1H3,(H2,35,36).

What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 637.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).