(1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate

C39H32ClN2O5S2- — CID 59095087

About (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate

(1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate (PubChem CID 59095087) has the molecular formula C39H32ClN2O5S2- and a molecular weight of 708.28 g/mol. Its IUPAC name is (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate.

Molecular Properties

• Compound Name: (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate
• PubChem CID: 59095087
• Molecular Formula: C39H32ClN2O5S2-
• Molecular Weight: 708.28 g/mol
• Exact Mass: 707.14
• IUPAC Name: (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate
• SMILES: O=S(=O)(/N=C(\[O-])CCc1ccccc1-c1cccc(OCCCOc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1)c1cccs1
• InChI: InChI=1S/C39H33ClN2O5S2/c40-32-18-15-30-16-20-33(41-37(30)27-32)19-14-28-7-3-10-34(25-28)46-22-6-23-47-35-11-4-9-31(26-35)36-12-2-1-8-29(36)17-21-38(43)42-49(44,45)39-13-5-24-48-39/h1-5,7-16,18-20,24-27H,6,17,21-23H2,(H,42,43)/p-1/b19-14+
• InChIKey: WJQJLWYTNOQICH-XMHGGMMESA-M
• XLogP: 8.72
• TPSA: 100.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.28
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate?

The IUPAC name of (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate (CID 59095087) is (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate.

What is the SMILES notation for (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate?

The canonical SMILES for (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate is O=S(=O)(/N=C(\[O-])CCc1ccccc1-c1cccc(OCCCOc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1)c1cccs1.

What is the InChIKey of (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate?

The InChIKey is WJQJLWYTNOQICH-XMHGGMMESA-M. The full InChI is InChI=1S/C39H33ClN2O5S2/c40-32-18-15-30-16-20-33(41-37(30)27-32)19-14-28-7-3-10-34(25-28)46-22-6-23-47-35-11-4-9-31(26-35)36-12-2-1-8-29(36)17-21-38(43)42-49(44,45)39-13-5-24-48-39/h1-5,7-16,18-20,24-27H,6,17,21-23H2,(H,42,43)/p-1/b19-14+.

What are the key properties of (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate?

(1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate has a molecular weight of 708.28 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-3-[2-[3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy]propoxy]phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanimidate is sourced from PubChem (CID 59095087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).