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

C28H27N3OS — CID 126084693

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

(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126084693) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126084693
• Molecular Formula: C28H27N3OS
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.19
• IUPAC Name: (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4C#N)cc3)c2C#N)C1
• InChI: InChI=1S/C28H27N3OS/c1-28(2,3)22-10-13-24-25(16-30)27(33-26(24)14-22)31-17-19-8-11-23(12-9-19)32-18-21-7-5-4-6-20(21)15-29/h4-9,11-12,17,22H,10,13-14,18H2,1-3H3/t22-/m0/s1
• InChIKey: HKKCSYWFVVCOET-QFIPXVFZSA-N
• XLogP: 6.97
• TPSA: 69.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
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 (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126084693) is (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4C#N)cc3)c2C#N)C1.

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

The InChIKey is HKKCSYWFVVCOET-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-28(2,3)22-10-13-24-25(16-30)27(33-26(24)14-22)31-17-19-8-11-23(12-9-19)32-18-21-7-5-4-6-20(21)15-29/h4-9,11-12,17,22H,10,13-14,18H2,1-3H3/t22-/m0/s1.

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

(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 453.61 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126084693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).