[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C39H28ClN3O7S — CID 21173141

About [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173141) has the molecular formula C39H28ClN3O7S and a molecular weight of 718.19 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173141
• Molecular Formula: C39H28ClN3O7S
• Molecular Weight: 718.19 g/mol
• Exact Mass: 717.13
• IUPAC Name: [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccccc5Cl)cc4)C3=O)c2C#N)c1
• InChI: InChI=1S/C39H28ClN3O7S/c1-48-26-16-17-34(49-2)29(18-26)28-19-32(23-8-4-3-5-9-23)42-37(30(28)21-41)51-35-20-36(45)43(38(35)46)25-14-12-24(13-15-25)39(47)50-22-33(44)27-10-6-7-11-31(27)40/h3-19,35H,20,22H2,1-2H3
• InChIKey: FSCGZMIINOBNAY-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 135.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.19
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173141) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccccc5Cl)cc4)C3=O)c2C#N)c1.

What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is FSCGZMIINOBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28ClN3O7S/c1-48-26-16-17-34(49-2)29(18-26)28-19-32(23-8-4-3-5-9-23)42-37(30(28)21-41)51-35-20-36(45)43(38(35)46)25-14-12-24(13-15-25)39(47)50-22-33(44)27-10-6-7-11-31(27)40/h3-19,35H,20,22H2,1-2H3.

What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 718.19 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21173141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).