4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C20H30N2O6S — CID 8903276

About 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 8903276) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 8903276
• Molecular Formula: C20H30N2O6S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.18
• IUPAC Name: 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2CCC[C@@H](C)C2)sc(C(=O)OCCOC)c1C
• InChI: InChI=1S/C20H30N2O6S/c1-5-27-19(24)16-14(3)17(20(25)28-10-9-26-4)29-18(16)21-15(23)12-22-8-6-7-13(2)11-22/h13H,5-12H2,1-4H3,(H,21,23)/t13-/m1/s1
• InChIKey: YJHXYAVOOYAVLE-CYBMUJFWSA-N
• XLogP: 2.71
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 8903276) is 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CN2CCC[C@@H](C)C2)sc(C(=O)OCCOC)c1C.

What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is YJHXYAVOOYAVLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-5-27-19(24)16-14(3)17(20(25)28-10-9-26-4)29-18(16)21-15(23)12-22-8-6-7-13(2)11-22/h13H,5-12H2,1-4H3,(H,21,23)/t13-/m1/s1.

What are the key properties of 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 426.54 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 8903276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).