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

C25H27ClN2O3S — CID 44973501

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

methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44973501) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44973501
• Molecular Formula: C25H27ClN2O3S
• Molecular Weight: 471.02 g/mol
• Exact Mass: 470.14
• IUPAC Name: methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C25H26N2O3S.ClH/c1-30-25(29)23-20-14-15-27(16-19-10-6-3-7-11-19)17-21(20)31-24(23)26-22(28)13-12-18-8-4-2-5-9-18;/h2-11H,12-17H2,1H3,(H,26,28);1H
• InChIKey: IMUJSQYHCZRWEA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.02
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44973501) is methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is IMUJSQYHCZRWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S.ClH/c1-30-25(29)23-20-14-15-27(16-19-10-6-3-7-11-19)17-21(20)31-24(23)26-22(28)13-12-18-8-4-2-5-9-18;/h2-11H,12-17H2,1H3,(H,26,28);1H.

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

methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 471.02 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44973501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).