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

C27H27ClN2O5S — CID 44916560

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

methyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44916560) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is methyl 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: methyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44916560
• Molecular Formula: C27H27ClN2O5S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: methyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(Cc3ccccc3)C4)oc12.Cl
• InChI: InChI=1S/C27H26N2O5S.ClH/c1-3-33-20-11-7-10-18-14-21(34-24(18)20)25(30)28-26-23(27(31)32-2)19-12-13-29(16-22(19)35-26)15-17-8-5-4-6-9-17;/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,28,30);1H
• InChIKey: HJJGSRMFHWZWLR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44916560) is methyl 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 methyl 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 methyl 6-benzyl-2-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(Cc3ccccc3)C4)oc12.Cl.

What is the InChIKey of methyl 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 HJJGSRMFHWZWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S.ClH/c1-3-33-20-11-7-10-18-14-21(34-24(18)20)25(30)28-26-23(27(31)32-2)19-12-13-29(16-22(19)35-26)15-17-8-5-4-6-9-17;/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,28,30);1H.

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

methyl 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 527.04 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 44916560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).