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

C27H26BrClN2OS — CID 126201988

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

(6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126201988) has the molecular formula C27H26BrClN2OS and a molecular weight of 541.94 g/mol. Its IUPAC name is (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126201988
• Molecular Formula: C27H26BrClN2OS
• Molecular Weight: 541.94 g/mol
• Exact Mass: 540.06
• IUPAC Name: (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)ccc3OCc3ccccc3Cl)c2C#N)C1
• InChI: InChI=1S/C27H26BrClN2OS/c1-27(2,3)19-8-10-21-22(14-30)26(33-25(21)13-19)31-15-18-12-20(28)9-11-24(18)32-16-17-6-4-5-7-23(17)29/h4-7,9,11-12,15,19H,8,10,13,16H2,1-3H3/t19-/m0/s1
• InChIKey: SALQUONMNCCUJE-IBGZPJMESA-N
• XLogP: 8.52
• TPSA: 45.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126201988) is (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(Br)ccc3OCc3ccccc3Cl)c2C#N)C1.

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

The InChIKey is SALQUONMNCCUJE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26BrClN2OS/c1-27(2,3)19-8-10-21-22(14-30)26(33-25(21)13-19)31-15-18-12-20(28)9-11-24(18)32-16-17-6-4-5-7-23(17)29/h4-7,9,11-12,15,19H,8,10,13,16H2,1-3H3/t19-/m0/s1.

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

(6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 541.94 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126201988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).