4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile

C31H34ClN7OS3 — CID 24777707

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 24777707) has the molecular formula C31H34ClN7OS3 and a molecular weight of 652.32 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
• PubChem CID: 24777707
• Molecular Formula: C31H34ClN7OS3
• Molecular Weight: 652.32 g/mol
• Exact Mass: 651.17
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
• SMILES: Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCSCC4)c(OCCCN4CCSCC4)cc23)cc1Cl
• InChI: InChI=1S/C31H34ClN7OS3/c1-37-7-5-34-31(37)43-29-4-3-23(17-25(29)32)36-30-22(20-33)21-35-26-19-27(39-10-15-42-16-11-39)28(18-24(26)30)40-12-2-6-38-8-13-41-14-9-38/h3-5,7,17-19,21H,2,6,8-16H2,1H3,(H,35,36)
• InChIKey: VXHIJCGKZFHFTG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.32
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 24777707) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCSCC4)c(OCCCN4CCSCC4)cc23)cc1Cl.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile?

The InChIKey is VXHIJCGKZFHFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7OS3/c1-37-7-5-34-31(37)43-29-4-3-23(17-25(29)32)36-30-22(20-33)21-35-26-19-27(39-10-15-42-16-11-39)28(18-24(26)30)40-12-2-6-38-8-13-41-14-9-38/h3-5,7,17-19,21H,2,6,8-16H2,1H3,(H,35,36).

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 652.32 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 24777707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).