N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide

C20H24N2OS3 — CID 125117401

About N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide

N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide (PubChem CID 125117401) has the molecular formula C20H24N2OS3 and a molecular weight of 404.63 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide
• PubChem CID: 125117401
• Molecular Formula: C20H24N2OS3
• Molecular Weight: 404.63 g/mol
• Exact Mass: 404.11
• IUPAC Name: N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide
• SMILES: CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3cccs3)c2C#N)C1
• InChI: InChI=1S/C20H24N2OS3/c1-4-20(2,3)13-7-8-14-15(11-21)19(26-16(14)10-13)22-17(23)12-25-18-6-5-9-24-18/h5-6,9,13H,4,7-8,10,12H2,1-3H3,(H,22,23)/t13-/m1/s1
• InChIKey: AGHGXMAKODVMCB-CYBMUJFWSA-N
• XLogP: 5.95
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide?

The IUPAC name of N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide (CID 125117401) is N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide.

What is the SMILES notation for N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide?

The canonical SMILES for N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3cccs3)c2C#N)C1.

What is the InChIKey of N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide?

The InChIKey is AGHGXMAKODVMCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N2OS3/c1-4-20(2,3)13-7-8-14-15(11-21)19(26-16(14)10-13)22-17(23)12-25-18-6-5-9-24-18/h5-6,9,13H,4,7-8,10,12H2,1-3H3,(H,22,23)/t13-/m1/s1.

What are the key properties of N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide?

N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide has a molecular weight of 404.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide is sourced from PubChem (CID 125117401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).