6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C21H20N4O5S — CID 43993374

About 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993374) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 43993374
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3cnc4ccccc4n3)c2C(=O)OC)C1
• InChI: InChI=1S/C21H20N4O5S/c1-3-30-21(28)25-9-8-12-16(11-25)31-19(17(12)20(27)29-2)24-18(26)15-10-22-13-6-4-5-7-14(13)23-15/h4-7,10H,3,8-9,11H2,1-2H3,(H,24,26)
• InChIKey: LIVFEPTXZFUXCR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 43993374) is 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cnc4ccccc4n3)c2C(=O)OC)C1.

What is the InChIKey of 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is LIVFEPTXZFUXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-3-30-21(28)25-9-8-12-16(11-25)31-19(17(12)20(27)29-2)24-18(26)15-10-22-13-6-4-5-7-14(13)23-15/h4-7,10H,3,8-9,11H2,1-2H3,(H,24,26).

What are the key properties of 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).