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

C26H26N2O6S — CID 3437323

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

diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 3437323) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 3437323
• Molecular Formula: C26H26N2O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.15
• IUPAC Name: diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(C(=O)OCC)C2
• InChI: InChI=1S/C26H26N2O6S/c1-3-32-25(30)22-20-13-14-28(26(31)33-4-2)16-21(20)35-24(22)27-23(29)17-9-8-12-19(15-17)34-18-10-6-5-7-11-18/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,27,29)
• InChIKey: NCUGWBDKGBUKSR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 3437323) is diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

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

The canonical SMILES for diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(C(=O)OCC)C2.

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

The InChIKey is NCUGWBDKGBUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-3-32-25(30)22-20-13-14-28(26(31)33-4-2)16-21(20)35-24(22)27-23(29)17-9-8-12-19(15-17)34-18-10-6-5-7-11-18/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,27,29).

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

diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 3437323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).