2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H28N2OS2 — CID 4544994

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

2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 4544994) has the molecular formula C23H28N2OS2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 4544994
• Molecular Formula: C23H28N2OS2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.16
• IUPAC Name: 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C23H28N2OS2/c1-14-6-9-17-18(12-24)22(28-20(17)10-14)25-21(26)13-27-19-11-16(23(3,4)5)8-7-15(19)2/h7-8,11,14H,6,9-10,13H2,1-5H3,(H,25,26)
• InChIKey: IQPZRBMDZNAYTK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 4544994) is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2.

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

The InChIKey is IQPZRBMDZNAYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS2/c1-14-6-9-17-18(12-24)22(28-20(17)10-14)25-21(26)13-27-19-11-16(23(3,4)5)8-7-15(19)2/h7-8,11,14H,6,9-10,13H2,1-5H3,(H,25,26).

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

2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 412.62 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 4544994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).