6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C21H23Cl2N3O5S — CID 155808365

About 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 155808365) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 155808365
• Molecular Formula: C21H23Cl2N3O5S
• Molecular Weight: 500.40 g/mol
• Exact Mass: 499.07
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc(Cl)nc(Cl)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C21H23Cl2N3O5S/c1-5-30-19(28)16-12-6-7-26(20(29)31-21(2,3)4)10-13(12)32-18(16)25-17(27)11-8-14(22)24-15(23)9-11/h8-9H,5-7,10H2,1-4H3,(H,25,27)
• InChIKey: SCZUCWIUFJLLIQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 155808365) is 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)nc(Cl)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is SCZUCWIUFJLLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-5-30-19(28)16-12-6-7-26(20(29)31-21(2,3)4)10-13(12)32-18(16)25-17(27)11-8-14(22)24-15(23)9-11/h8-9H,5-7,10H2,1-4H3,(H,25,27).

What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 500.40 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 155808365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).