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

C25H27ClN2O5S — CID 44991934

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

methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44991934) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44991934
• Molecular Formula: C25H27ClN2O5S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.13
• IUPAC Name: methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C25H26N2O5S.ClH/c1-30-19-11-7-10-18(22(19)31-2)23(28)26-24-21(25(29)32-3)17-12-13-27(15-20(17)33-24)14-16-8-5-4-6-9-16;/h4-11H,12-15H2,1-3H3,(H,26,28);1H
• InChIKey: RLQBWMOLIUXOHL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44991934) is methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is RLQBWMOLIUXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S.ClH/c1-30-19-11-7-10-18(22(19)31-2)23(28)26-24-21(25(29)32-3)17-12-13-27(15-20(17)33-24)14-16-8-5-4-6-9-16;/h4-11H,12-15H2,1-3H3,(H,26,28);1H.

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

methyl 6-benzyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 503.02 g/mol, XLogP of 4.78, 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-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44991934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).