(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H21FN2S — CID 126097170

About (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126097170) has the molecular formula C20H21FN2S and a molecular weight of 340.47 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126097170
• Molecular Formula: C20H21FN2S
• Molecular Weight: 340.47 g/mol
• Exact Mass: 340.14
• IUPAC Name: (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(F)cc3)c2C#N)C1
• InChI: InChI=1S/C20H21FN2S/c1-20(2,3)14-6-9-16-17(11-22)19(24-18(16)10-14)23-12-13-4-7-15(21)8-5-13/h4-5,7-8,12,14H,6,9-10H2,1-3H3/t14-/m0/s1
• InChIKey: QKHMDGPEKXYWQY-AWEZNQCLSA-N
• XLogP: 5.66
• TPSA: 36.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.47
LogP ≤ 5	5.66
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-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126097170) is (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(F)cc3)c2C#N)C1.

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

The InChIKey is QKHMDGPEKXYWQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN2S/c1-20(2,3)14-6-9-16-17(11-22)19(24-18(16)10-14)23-12-13-4-7-15(21)8-5-13/h4-5,7-8,12,14H,6,9-10H2,1-3H3/t14-/m0/s1.

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

(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 340.47 g/mol, XLogP of 5.66, 2 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-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126097170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).