sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate

C29H20ClFNNaO2S — CID 69409958

About sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate

sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate (PubChem CID 69409958) has the molecular formula C29H20ClFNNaO2S and a molecular weight of 523.99 g/mol. Its IUPAC name is sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
• PubChem CID: 69409958
• Molecular Formula: C29H20ClFNNaO2S
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.08
• IUPAC Name: sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
• SMILES: O=C([O-])CCSC1c2ccccc2C=Cc2ccc(C=Cc3ccc4cc(F)c(Cl)cc4n3)cc21.[Na+]
• InChI: InChI=1S/C29H21ClFNO2S.Na/c30-25-17-27-21(16-26(25)31)10-12-22(32-27)11-6-18-5-7-20-9-8-19-3-1-2-4-23(19)29(24(20)15-18)35-14-13-28(33)34;/h1-12,15-17,29H,13-14H2,(H,33,34);/q;+1/p-1
• InChIKey: SQXVBAMMKFWMPS-UHFFFAOYSA-M
• XLogP: 3.65
• TPSA: 53.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?

The IUPAC name of sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate (CID 69409958) is sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate.

What is the SMILES notation for sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?

The canonical SMILES for sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate is O=C([O-])CCSC1c2ccccc2C=Cc2ccc(C=Cc3ccc4cc(F)c(Cl)cc4n3)cc21.[Na+].

What is the InChIKey of sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?

The InChIKey is SQXVBAMMKFWMPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H21ClFNO2S.Na/c30-25-17-27-21(16-26(25)31)10-12-22(32-27)11-6-18-5-7-20-9-8-19-3-1-2-4-23(19)29(24(20)15-18)35-14-13-28(33)34;/h1-12,15-17,29H,13-14H2,(H,33,34);/q;+1/p-1.

What are the key properties of sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?

sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate has a molecular weight of 523.99 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate is sourced from PubChem (CID 69409958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).