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

C25H26N2O3S2 — CID 5109478

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

methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5109478) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 5109478
• Molecular Formula: C25H26N2O3S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.14
• IUPAC Name: methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C25H26N2O3S2/c1-30-25(29)23-20-12-14-27(16-18-8-4-2-5-9-18)17-21(20)32-24(23)26-22(28)13-15-31-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,26,28)
• InChIKey: ZVYOSLHYUNEXND-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5109478) is methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is ZVYOSLHYUNEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-30-25(29)23-20-12-14-27(16-18-8-4-2-5-9-18)17-21(20)32-24(23)26-22(28)13-15-31-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,26,28).

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

methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 466.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5109478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).