2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

C29H31N3O2S — CID 126219463

About 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126219463) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126219463
• Molecular Formula: C29H31N3O2S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.21
• IUPAC Name: 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)c1
• InChI: InChI=1S/C29H31N3O2S/c1-19-6-5-7-22(14-19)32-27(33)18-34-23-11-8-20(9-12-23)17-31-28-25(16-30)24-13-10-21(29(2,3)4)15-26(24)35-28/h5-9,11-12,14,17,21H,10,13,15,18H2,1-4H3,(H,32,33)/t21-/m0/s1
• InChIKey: SDBZSJYPZGLKFN-NRFANRHFSA-N
• XLogP: 6.85
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126219463) is 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)c1.

What is the InChIKey of 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is SDBZSJYPZGLKFN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-19-6-5-7-22(14-19)32-27(33)18-34-23-11-8-20(9-12-23)17-31-28-25(16-30)24-13-10-21(29(2,3)4)15-26(24)35-28/h5-9,11-12,14,17,21H,10,13,15,18H2,1-4H3,(H,32,33)/t21-/m0/s1.

What are the key properties of 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide?

2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 485.65 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126219463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).