ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C23H25N3O5S2 — CID 4560381

About ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4560381) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4560381
• Molecular Formula: C23H25N3O5S2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.12
• IUPAC Name: ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C23H25N3O5S2/c1-6-31-21(28)17-14-11-22(2,3)25-23(4,5)18(14)33-20(17)24-19(27)16-10-12-9-13(26(29)30)7-8-15(12)32-16/h7-10,25H,6,11H2,1-5H3,(H,24,27)
• InChIKey: DORTXJKEZMVFBA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 4560381) is ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CC(C)(C)NC2(C)C.

What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is DORTXJKEZMVFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-6-31-21(28)17-14-11-22(2,3)25-23(4,5)18(14)33-20(17)24-19(27)16-10-12-9-13(26(29)30)7-8-15(12)32-16/h7-10,25H,6,11H2,1-5H3,(H,24,27).

What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).