2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C24H26N4O2S2 — CID 23772354

About 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 23772354) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 23772354
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3nc4c(cc3C#N)CC(C)CC4)sc2c1
• InChI: InChI=1S/C24H26N4O2S2/c1-4-20(31-23-16(13-25)11-15-10-14(3)6-8-18(15)26-23)22(29)28-24-27-19-9-7-17(30-5-2)12-21(19)32-24/h7,9,11-12,14,20H,4-6,8,10H2,1-3H3,(H,27,28,29)
• InChIKey: YSJBBYJOZJHFHU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 23772354) is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3nc4c(cc3C#N)CC(C)CC4)sc2c1.

What is the InChIKey of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is YSJBBYJOZJHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-4-20(31-23-16(13-25)11-15-10-14(3)6-8-18(15)26-23)22(29)28-24-27-19-9-7-17(30-5-2)12-21(19)32-24/h7,9,11-12,14,20H,4-6,8,10H2,1-3H3,(H,27,28,29).

What are the key properties of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 466.63 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 23772354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).