(6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C25H25ClN2OS — CID 126091363

About (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126091363) has the molecular formula C25H25ClN2OS and a molecular weight of 437.01 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126091363
• Molecular Formula: C25H25ClN2OS
• Molecular Weight: 437.01 g/mol
• Exact Mass: 436.14
• IUPAC Name: (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1ccc(Cl)cc1-c1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1
• InChI: InChI=1S/C25H25ClN2OS/c1-15-5-7-17(26)12-20(15)22-10-8-18(29-22)14-28-24-21(13-27)19-9-6-16(25(2,3)4)11-23(19)30-24/h5,7-8,10,12,14,16H,6,9,11H2,1-4H3/t16-/m1/s1
• InChIKey: YCKOQMPBSIOUIK-MRXNPFEDSA-N
• XLogP: 7.74
• TPSA: 49.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.01
LogP ≤ 5	7.74
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 (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126091363) is (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc(Cl)cc1-c1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1.

What is the InChIKey of (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is YCKOQMPBSIOUIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25ClN2OS/c1-15-5-7-17(26)12-20(15)22-10-8-18(29-22)14-28-24-21(13-27)19-9-6-16(25(2,3)4)11-23(19)30-24/h5,7-8,10,12,14,16H,6,9,11H2,1-4H3/t16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 437.01 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126091363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).