2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C22H23N3OS3 — CID 5191150

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 5191150) has the molecular formula C22H23N3OS3 and a molecular weight of 441.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 5191150
• Molecular Formula: C22H23N3OS3
• Molecular Weight: 441.65 g/mol
• Exact Mass: 441.10
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1
• InChI: InChI=1S/C22H23N3OS3/c1-22(2,3)13-8-9-14-15(11-23)20(28-18(14)10-13)25-19(26)12-27-21-24-16-6-4-5-7-17(16)29-21/h4-7,13H,8-10,12H2,1-3H3,(H,25,26)
• InChIKey: GTWRDYRVVYGAOI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 5191150) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is GTWRDYRVVYGAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS3/c1-22(2,3)13-8-9-14-15(11-23)20(28-18(14)10-13)25-19(26)12-27-21-24-16-6-4-5-7-17(16)29-21/h4-7,13H,8-10,12H2,1-3H3,(H,25,26).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 441.65 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 5191150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).