4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile

C29H31ClN6S — CID 16720763

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile (PubChem CID 16720763) has the molecular formula C29H31ClN6S and a molecular weight of 531.13 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 16720763
• Molecular Formula: C29H31ClN6S
• Molecular Weight: 531.13 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile
• SMILES: CCN(CC)CCC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1
• InChI: InChI=1S/C29H31ClN6S/c1-4-36(5-2)15-8-6-7-9-21-10-12-24-26(17-21)33-20-22(19-31)28(24)34-23-11-13-27(25(30)18-23)37-29-32-14-16-35(29)3/h7,9-14,16-18,20H,4-6,8,15H2,1-3H3,(H,33,34)/b9-7+
• InChIKey: GJTMJMUIFFQIQN-VQHVLOKHSA-N
• XLogP: 7.52
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.13
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile (CID 16720763) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile is CCN(CC)CCC/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)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile?

The InChIKey is GJTMJMUIFFQIQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H31ClN6S/c1-4-36(5-2)15-8-6-7-9-21-10-12-24-26(17-21)33-20-22(19-31)28(24)34-23-11-13-27(25(30)18-23)37-29-32-14-16-35(29)3/h7,9-14,16-18,20H,4-6,8,15H2,1-3H3,(H,33,34)/b9-7+.

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile has a molecular weight of 531.13 g/mol, XLogP of 7.52, 11 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)-5-(diethylamino)pent-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 16720763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).