N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide

C25H23N3O2S2 — CID 43950790

About N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide (PubChem CID 43950790) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide
• PubChem CID: 43950790
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)Cc3cccc(C)c3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C25H23N3O2S2/c1-15-6-5-7-17(12-15)13-22(30)27-25-23(24-26-19-8-3-4-9-20(19)31-24)18-10-11-28(16(2)29)14-21(18)32-25/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,30)
• InChIKey: YOTNYUVFYUSIIH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide?

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide (CID 43950790) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide.

What is the SMILES notation for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide?

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide is CC(=O)N1CCc2c(sc(NC(=O)Cc3cccc(C)c3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide?

The InChIKey is YOTNYUVFYUSIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-15-6-5-7-17(12-15)13-22(30)27-25-23(24-26-19-8-3-4-9-20(19)31-24)18-10-11-28(16(2)29)14-21(18)32-25/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,30).

What are the key properties of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide?

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 43950790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).