diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C22H21N3O7S2 — CID 4570879

About diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 4570879) has the molecular formula C22H21N3O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 4570879
• Molecular Formula: C22H21N3O7S2
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.08
• IUPAC Name: diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCN(C(=O)OCC)C2
• InChI: InChI=1S/C22H21N3O7S2/c1-3-31-21(27)18-14-7-8-24(22(28)32-4-2)11-17(14)34-20(18)23-19(26)16-10-12-9-13(25(29)30)5-6-15(12)33-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)
• InChIKey: RAXHNJIPZHZJJR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 4570879) is diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCN(C(=O)OCC)C2.

What is the InChIKey of diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is RAXHNJIPZHZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S2/c1-3-31-21(27)18-14-7-8-24(22(28)32-4-2)11-17(14)34-20(18)23-19(26)16-10-12-9-13(25(29)30)5-6-15(12)33-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26).

What are the key properties of diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 4570879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).