2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile

C29H31ClN6O3S — CID 134594410

About 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile

2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile (PubChem CID 134594410) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
• PubChem CID: 134594410
• Molecular Formula: C29H31ClN6O3S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
• SMILES: COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(CC#N)cnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C29H31ClN6O3S/c1-35-10-8-32-29(35)40-27-5-4-21(16-23(27)30)34-28-20(6-7-31)19-33-24-18-26(25(37-2)17-22(24)28)39-13-3-9-36-11-14-38-15-12-36/h4-5,8,10,16-19H,3,6,9,11-15H2,1-2H3,(H,33,34)
• InChIKey: GNTFOKYZUUUMSX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?

The IUPAC name of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile (CID 134594410) is 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile.

What is the SMILES notation for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?

The canonical SMILES for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(CC#N)cnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?

The InChIKey is GNTFOKYZUUUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c1-35-10-8-32-29(35)40-27-5-4-21(16-23(27)30)34-28-20(6-7-31)19-33-24-18-26(25(37-2)17-22(24)28)39-13-3-9-36-11-14-38-15-12-36/h4-5,8,10,16-19H,3,6,9,11-15H2,1-2H3,(H,33,34).

What are the key properties of 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile?

2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile has a molecular weight of 579.13 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile is sourced from PubChem (CID 134594410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).