N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine

C27H22ClF2N3S — CID 155552321

About N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine (PubChem CID 155552321) has the molecular formula C27H22ClF2N3S and a molecular weight of 494.01 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine
• PubChem CID: 155552321
• Molecular Formula: C27H22ClF2N3S
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.12
• IUPAC Name: N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine
• SMILES: Fc1ccc2scc(-c3cccc(CNCCCNc4ccnc5cc(Cl)ccc45)c3F)c2c1
• InChI: InChI=1S/C27H22ClF2N3S/c28-18-5-7-21-24(9-12-33-25(21)13-18)32-11-2-10-31-15-17-3-1-4-20(27(17)30)23-16-34-26-8-6-19(29)14-22(23)26/h1,3-9,12-14,16,31H,2,10-11,15H2,(H,32,33)
• InChIKey: MKHHIUMZDMXWTJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine?

The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine (CID 155552321) is N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine.

What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine?

The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine is Fc1ccc2scc(-c3cccc(CNCCCNc4ccnc5cc(Cl)ccc45)c3F)c2c1.

What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine?

The InChIKey is MKHHIUMZDMXWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3S/c28-18-5-7-21-24(9-12-33-25(21)13-18)32-11-2-10-31-15-17-3-1-4-20(27(17)30)23-16-34-26-8-6-19(29)14-22(23)26/h1,3-9,12-14,16,31H,2,10-11,15H2,(H,32,33).

What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine?

N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 494.01 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 155552321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).