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

C20H19N3OS3 — CID 17372679

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 17372679) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 17372679
• Molecular Formula: C20H19N3OS3
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.07
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CCC1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1
• InChI: InChI=1S/C20H19N3OS3/c1-2-12-7-8-13-14(10-21)19(26-17(13)9-12)23-18(24)11-25-20-22-15-5-3-4-6-16(15)27-20/h3-6,12H,2,7-9,11H2,1H3,(H,23,24)
• InChIKey: CYGBRRFCVPHZDU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.48
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-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 17372679) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CCC1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1.

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

The InChIKey is CYGBRRFCVPHZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-2-12-7-8-13-14(10-21)19(26-17(13)9-12)23-18(24)11-25-20-22-15-5-3-4-6-16(15)27-20/h3-6,12H,2,7-9,11H2,1H3,(H,23,24).

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 413.59 g/mol, XLogP of 5.48, 5 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-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 17372679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).