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

C28H29ClN6S — CID 44588735

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588735) has the molecular formula C28H29ClN6S and a molecular weight of 517.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 44588735
• Molecular Formula: C28H29ClN6S
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.19
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile
• SMILES: CCN(CC)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
• InChI: InChI=1S/C28H29ClN6S/c1-4-35(5-2)14-7-6-8-20-9-11-23-25(16-20)32-19-21(18-30)27(23)33-22-10-12-26(24(29)17-22)36-28-31-13-15-34(28)3/h6,8-13,15-17,19H,4-5,7,14H2,1-3H3,(H,32,33)/b8-6+
• InChIKey: WSLGMJCREGOFAH-SOFGYWHQSA-N
• XLogP: 7.13
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	7.13
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-(diethylamino)but-1-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile (CID 44588735) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile.

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

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile is CCN(CC)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-(diethylamino)but-1-enyl]quinoline-3-carbonitrile?

The InChIKey is WSLGMJCREGOFAH-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H29ClN6S/c1-4-35(5-2)14-7-6-8-20-9-11-23-25(16-20)32-19-21(18-30)27(23)33-22-10-12-26(24(29)17-22)36-28-31-13-15-34(28)3/h6,8-13,15-17,19H,4-5,7,14H2,1-3H3,(H,32,33)/b8-6+.

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(diethylamino)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 517.10 g/mol, XLogP of 7.13, 10 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-(diethylamino)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).