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

C24H20ClN5OS — CID 44588713

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588713) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 44588713
• Molecular Formula: C24H20ClN5OS
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.11
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile
• SMILES: Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCO)ccc23)cc1Cl
• InChI: InChI=1S/C24H20ClN5OS/c1-30-10-9-27-24(30)32-22-8-6-18(13-20(22)25)29-23-17(14-26)15-28-21-12-16(4-2-3-11-31)5-7-19(21)23/h2,4-10,12-13,15,31H,3,11H2,1H3,(H,28,29)/b4-2+
• InChIKey: SBRROLLITZORDY-DUXPYHPUSA-N
• XLogP: 5.78
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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-hydroxybut-1-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile (CID 44588713) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile.

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

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCO)ccc23)cc1Cl.

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

The InChIKey is SBRROLLITZORDY-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-30-10-9-27-24(30)32-22-8-6-18(13-20(22)25)29-23-17(14-26)15-28-21-12-16(4-2-3-11-31)5-7-19(21)23/h2,4-10,12-13,15,31H,3,11H2,1H3,(H,28,29)/b4-2+.

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]quinoline-3-carbonitrile has a molecular weight of 461.98 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 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-hydroxybut-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).