[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C23H22N2O3S2 — CID 18291600

About [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 18291600) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
• PubChem CID: 18291600
• Molecular Formula: C23H22N2O3S2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.11
• IUPAC Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2sccc2-n2cccc2)c(C)n1CCc1cccs1
• InChI: InChI=1S/C23H22N2O3S2/c1-16-14-19(17(2)25(16)11-7-18-6-5-12-29-18)21(26)15-28-23(27)22-20(8-13-30-22)24-9-3-4-10-24/h3-6,8-10,12-14H,7,11,15H2,1-2H3
• InChIKey: DXEJZQFUELKAIV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 53.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?

The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 18291600) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?

The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2sccc2-n2cccc2)c(C)n1CCc1cccs1.

What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?

The InChIKey is DXEJZQFUELKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-16-14-19(17(2)25(16)11-7-18-6-5-12-29-18)21(26)15-28-23(27)22-20(8-13-30-22)24-9-3-4-10-24/h3-6,8-10,12-14H,7,11,15H2,1-2H3.

What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 18291600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).