4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile

C26H25ClN6S — CID 44588760

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588760) has the molecular formula C26H25ClN6S and a molecular weight of 489.05 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 44588760
• Molecular Formula: C26H25ClN6S
• Molecular Weight: 489.05 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile
• SMILES: CN(C)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
• InChI: InChI=1S/C26H25ClN6S/c1-32(2)12-5-4-6-18-7-9-21-23(14-18)30-17-19(16-28)25(21)31-20-8-10-24(22(27)15-20)34-26-29-11-13-33(26)3/h4,6-11,13-15,17H,5,12H2,1-3H3,(H,30,31)/b6-4+
• InChIKey: QRXPZWLLSYLKBW-GQCTYLIASA-N
• XLogP: 6.35
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.05
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile (CID 44588760) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile is CN(C)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile?

The InChIKey is QRXPZWLLSYLKBW-GQCTYLIASA-N. The full InChI is InChI=1S/C26H25ClN6S/c1-32(2)12-5-4-6-18-7-9-21-23(14-18)30-17-19(16-28)25(21)31-20-8-10-24(22(27)15-20)34-26-29-11-13-33(26)3/h4,6-11,13-15,17H,5,12H2,1-3H3,(H,30,31)/b6-4+.

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 489.05 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(dimethylamino)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).