ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C28H29ClN2O5S — CID 44916558

About ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44916558) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44916558
• Molecular Formula: C28H29ClN2O5S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.15
• IUPAC Name: ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3cccc(OCC)c3o2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C28H28N2O5S.ClH/c1-3-33-21-12-8-11-19-15-22(35-25(19)21)26(31)29-27-24(28(32)34-4-2)20-13-14-30(17-23(20)36-27)16-18-9-6-5-7-10-18;/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,29,31);1H
• InChIKey: LGVQQLGSFUPOFR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The IUPAC name of ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44916558) is ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2cc3cccc(OCC)c3o2)sc2c1CCN(Cc1ccccc1)C2.Cl.

What is the InChIKey of ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The InChIKey is LGVQQLGSFUPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S.ClH/c1-3-33-21-12-8-11-19-15-22(35-25(19)21)26(31)29-27-24(28(32)34-4-2)20-13-14-30(17-23(20)36-27)16-18-9-6-5-7-10-18;/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,29,31);1H.

What are the key properties of ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 541.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44916558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).