2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C22H25N3O2S2 — CID 18908773

About 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 18908773) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• PubChem CID: 18908773
• Molecular Formula: C22H25N3O2S2
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• SMILES: CCC(Sc1cccc(NC(C)=O)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C22H25N3O2S2/c1-4-19(28-16-7-5-6-15(11-16)24-14(3)26)21(27)25-22-18(12-23)17-9-8-13(2)10-20(17)29-22/h5-7,11,13,19H,4,8-10H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: GJIIFVPADSNWCO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 18908773) is 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

What is the SMILES notation for 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The canonical SMILES for 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CCC(Sc1cccc(NC(C)=O)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The InChIKey is GJIIFVPADSNWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-19(28-16-7-5-6-15(11-16)24-14(3)26)21(27)25-22-18(12-23)17-9-8-13(2)10-20(17)29-22/h5-7,11,13,19H,4,8-10H2,1-3H3,(H,24,26)(H,25,27).

What are the key properties of 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 427.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 18908773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).