[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C22H22N2O3S3 — CID 55562632

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55562632) has the molecular formula C22H22N2O3S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 55562632
• Molecular Formula: C22H22N2O3S3
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.08
• IUPAC Name: [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1nc(CSc2ccccc2C(=O)OCC(=O)N2CCCC2c2cccs2)cs1
• InChI: InChI=1S/C22H22N2O3S3/c1-15-23-16(13-29-15)14-30-19-8-3-2-6-17(19)22(26)27-12-21(25)24-10-4-7-18(24)20-9-5-11-28-20/h2-3,5-6,8-9,11,13,18H,4,7,10,12,14H2,1H3
• InChIKey: NHRLORGSNROZSA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 59.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 55562632) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCC(=O)N2CCCC2c2cccs2)cs1.

What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is NHRLORGSNROZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S3/c1-15-23-16(13-29-15)14-30-19-8-3-2-6-17(19)22(26)27-12-21(25)24-10-4-7-18(24)20-9-5-11-28-20/h2-3,5-6,8-9,11,13,18H,4,7,10,12,14H2,1H3.

What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 458.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55562632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).