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

C30H17Cl2N5O5S2 — CID 21172667

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172667) has the molecular formula C30H17Cl2N5O5S2 and a molecular weight of 662.54 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172667
• Molecular Formula: C30H17Cl2N5O5S2
• Molecular Weight: 662.54 g/mol
• Exact Mass: 661.00
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)c(C#N)c1-c1ccsc1
• InChI: InChI=1S/C30H17Cl2N5O5S2/c31-17-3-6-19(22(32)9-17)23(38)13-42-30(41)15-1-4-18(5-2-15)37-25(39)10-24(29(37)40)44-28-21(12-34)26(16-7-8-43-14-16)20(11-33)27(35)36-28/h1-9,14,24H,10,13H2,(H2,35,36)
• InChIKey: GGAYGIDHOVICCU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 167.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172667) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(N)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)c(C#N)c1-c1ccsc1.

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

The InChIKey is GGAYGIDHOVICCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2N5O5S2/c31-17-3-6-19(22(32)9-17)23(38)13-42-30(41)15-1-4-18(5-2-15)37-25(39)10-24(29(37)40)44-28-21(12-34)26(16-7-8-43-14-16)20(11-33)27(35)36-28/h1-9,14,24H,10,13H2,(H2,35,36).

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 662.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).