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

C27H29N3O4S2 — CID 18908721

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

methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18908721) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18908721
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(C)=O)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C27H29N3O4S2/c1-17(35-21-11-7-10-20(14-21)28-18(2)31)25(32)29-26-24(27(33)34-3)22-12-13-30(16-23(22)36-26)15-19-8-5-4-6-9-19/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: MXUYXAXWOWGZEJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18908721) is methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(C)=O)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is MXUYXAXWOWGZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-17(35-21-11-7-10-20(14-21)28-18(2)31)25(32)29-26-24(27(33)34-3)22-12-13-30(16-23(22)36-26)15-19-8-5-4-6-9-19/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,31)(H,29,32).

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

methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 523.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18908721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).