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

C26H23ClN2O5S — CID 71778295

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

methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 71778295) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 71778295
• Molecular Formula: C26H23ClN2O5S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.10
• IUPAC Name: methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C26H22N2O5S.ClH/c1-32-26(31)23-18-11-12-28(14-16-7-3-2-4-8-16)15-22(18)34-25(23)27-24(30)21-13-19(29)17-9-5-6-10-20(17)33-21;/h2-10,13H,11-12,14-15H2,1H3,(H,27,30);1H
• InChIKey: OZGKEAAQPSFSIO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 71778295) is methyl 6-benzyl-2-[(4-oxochromene-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-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is OZGKEAAQPSFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S.ClH/c1-32-26(31)23-18-11-12-28(14-16-7-3-2-4-8-16)15-22(18)34-25(23)27-24(30)21-13-19(29)17-9-5-6-10-20(17)33-21;/h2-10,13H,11-12,14-15H2,1H3,(H,27,30);1H.

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

methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 511.00 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 71778295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).