[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C22H23ClN2O5S — CID 55304112

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 55304112) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• PubChem CID: 55304112
• Molecular Formula: C22H23ClN2O5S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.10
• IUPAC Name: [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• SMILES: COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1C
• InChI: InChI=1S/C22H23ClN2O5S/c1-13-10-16(14(2)25(13)8-9-29-3)17(26)12-30-19(27)11-24-22(28)21-20(23)15-6-4-5-7-18(15)31-21/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,28)
• InChIKey: ZZACXYPDGCMWKT-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 55304112) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1C.

What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The InChIKey is ZZACXYPDGCMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-13-10-16(14(2)25(13)8-9-29-3)17(26)12-30-19(27)11-24-22(28)21-20(23)15-6-4-5-7-18(15)31-21/h4-7,10H,8-9,11-12H2,1-3H3,(H,24,28).

What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 462.96 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 55304112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).