(6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H24N2S — CID 7250217

About (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 7250217) has the molecular formula C22H24N2S and a molecular weight of 348.52 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 7250217
• Molecular Formula: C22H24N2S
• Molecular Weight: 348.52 g/mol
• Exact Mass: 348.17
• IUPAC Name: (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=C/C=C/c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C22H24N2S/c1-22(2,3)17-11-12-18-19(15-23)21(25-20(18)14-17)24-13-7-10-16-8-5-4-6-9-16/h4-10,13,17H,11-12,14H2,1-3H3/b10-7+,24-13?/t17-/m0/s1
• InChIKey: IVFVIKAGXCYQCC-YOQSWAOQSA-N
• XLogP: 6.19
• TPSA: 36.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 7250217) is (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=C/C=C/c3ccccc3)c2C#N)C1.

What is the InChIKey of (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is IVFVIKAGXCYQCC-YOQSWAOQSA-N. The full InChI is InChI=1S/C22H24N2S/c1-22(2,3)17-11-12-18-19(15-23)21(25-20(18)14-17)24-13-7-10-16-8-5-4-6-9-16/h4-10,13,17H,11-12,14H2,1-3H3/b10-7+,24-13?/t17-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 348.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[(E)-3-phenylprop-2-enylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 7250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).