[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H20BrN3O5S — CID 21170832

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170832) has the molecular formula C27H20BrN3O5S and a molecular weight of 578.44 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170832
• Molecular Formula: C27H20BrN3O5S
• Molecular Weight: 578.44 g/mol
• Exact Mass: 577.03
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cc(C)c(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C2=O)n1
• InChI: InChI=1S/C27H20BrN3O5S/c1-15-11-16(2)30-25(21(15)13-29)37-23-12-24(33)31(26(23)34)20-9-5-18(6-10-20)27(35)36-14-22(32)17-3-7-19(28)8-4-17/h3-11,23H,12,14H2,1-2H3
• InChIKey: VIUYGVJEDSIQQU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	4.80
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-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170832) is [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1cc(C)c(C#N)c(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C2=O)n1.

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

The InChIKey is VIUYGVJEDSIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O5S/c1-15-11-16(2)30-25(21(15)13-29)37-23-12-24(33)31(26(23)34)20-9-5-18(6-10-20)27(35)36-14-22(32)17-3-7-19(28)8-4-17/h3-11,23H,12,14H2,1-2H3.

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 578.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).