[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C33H29Cl2N3O5S — CID 21172484

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172484) has the molecular formula C33H29Cl2N3O5S and a molecular weight of 650.58 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172484
• Molecular Formula: C33H29Cl2N3O5S
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.12
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CC(C)(C)C1CCc2nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c(C#N)cc2C1
• InChI: InChI=1S/C33H29Cl2N3O5S/c1-33(2,3)22-7-11-26-20(13-22)12-21(16-36)30(37-26)44-28-15-29(40)38(31(28)41)23-8-4-18(5-9-23)32(42)43-17-27(39)19-6-10-24(34)25(35)14-19/h4-6,8-10,12,14,22,28H,7,11,13,15,17H2,1-3H3
• InChIKey: ZTBSPBTYJWLPSH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172484) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is CC(C)(C)C1CCc2nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(Cl)c(Cl)c5)cc4)C3=O)c(C#N)cc2C1.

What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is ZTBSPBTYJWLPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O5S/c1-33(2,3)22-7-11-26-20(13-22)12-21(16-36)30(37-26)44-28-15-29(40)38(31(28)41)23-8-4-18(5-9-23)32(42)43-17-27(39)19-6-10-24(34)25(35)14-19/h4-6,8-10,12,14,22,28H,7,11,13,15,17H2,1-3H3.

What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 650.58 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).