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

C26H26N2O2S — CID 126094379

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

(6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126094379) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126094379
• Molecular Formula: C26H26N2O2S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.17
• IUPAC Name: (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1
• InChI: InChI=1S/C26H26N2O2S/c1-16(29)17-5-7-18(8-6-17)23-12-10-20(30-23)15-28-25-22(14-27)21-11-9-19(26(2,3)4)13-24(21)31-25/h5-8,10,12,15,19H,9,11,13H2,1-4H3/t19-/m0/s1
• InChIKey: DOXGNUBDHIAFHJ-IBGZPJMESA-N
• XLogP: 6.98
• TPSA: 66.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	6.98
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)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126094379) is (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1.

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

The InChIKey is DOXGNUBDHIAFHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-16(29)17-5-7-18(8-6-17)23-12-10-20(30-23)15-28-25-22(14-27)21-11-9-19(26(2,3)4)13-24(21)31-25/h5-8,10,12,15,19H,9,11,13H2,1-4H3/t19-/m0/s1.

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

(6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 430.57 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126094379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).