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

C26H29ClN2O5S — CID 16806121

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

ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16806121) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 16806121
• Molecular Formula: C26H29ClN2O5S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.15
• IUPAC Name: ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C26H28N2O5S.ClH/c1-4-33-26(30)23-19-12-13-28(15-17-8-6-5-7-9-17)16-22(19)34-25(23)27-24(29)18-10-11-20(31-2)21(14-18)32-3;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,27,29);1H
• InChIKey: SJQFBGYFIIFFRO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 16806121) is ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is SJQFBGYFIIFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S.ClH/c1-4-33-26(30)23-19-12-13-28(15-17-8-6-5-7-9-17)16-22(19)34-25(23)27-24(29)18-10-11-20(31-2)21(14-18)32-3;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,27,29);1H.

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

ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 517.05 g/mol, XLogP of 5.17, 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-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).