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

C26H29N3O3S2 — CID 18894605

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

methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18894605) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18894605
• Molecular Formula: C26H29N3O3S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.17
• IUPAC Name: methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCC(Sc1cccc(N)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C26H29N3O3S2/c1-3-21(33-19-11-7-10-18(27)14-19)24(30)28-25-23(26(31)32-2)20-12-13-29(16-22(20)34-25)15-17-8-5-4-6-9-17/h4-11,14,21H,3,12-13,15-16,27H2,1-2H3,(H,28,30)
• InChIKey: FDUJTCNDBAJWQQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18894605) is methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(Sc1cccc(N)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2.

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

The InChIKey is FDUJTCNDBAJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-3-21(33-19-11-7-10-18(27)14-19)24(30)28-25-23(26(31)32-2)20-12-13-29(16-22(20)34-25)15-17-8-5-4-6-9-17/h4-11,14,21H,3,12-13,15-16,27H2,1-2H3,(H,28,30).

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

methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 495.67 g/mol, XLogP of 5.18, 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-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18894605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).