ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

C33H40ClNO2S — CID 143462008

About ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (PubChem CID 143462008) has the molecular formula C33H40ClNO2S and a molecular weight of 550.21 g/mol. Its IUPAC name is ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

Molecular Properties

• Compound Name: ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• PubChem CID: 143462008
• Molecular Formula: C33H40ClNO2S
• Molecular Weight: 550.21 g/mol
• Exact Mass: 549.25
• IUPAC Name: ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• SMILES: CC.CC.COC(=O)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CS
• InChI: InChI=1S/C28H24ClNO2.2C2H6.CH4S/c1-32-28(31)26-11-3-2-9-22(26)10-5-8-20-6-4-7-21(18-20)12-16-25-17-14-23-13-15-24(29)19-27(23)30-25;3*1-2/h2-4,6-7,9,11-19H,5,8,10H2,1H3;2*1-2H3;2H,1H3/b16-12+
• InChIKey: BINFXIDKVCDCEF-SYBKDYESSA-N
• XLogP: 9.62
• TPSA: 39.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.21
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The IUPAC name of ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (CID 143462008) is ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

What is the SMILES notation for ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The canonical SMILES for ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate is CC.CC.COC(=O)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CS.

What is the InChIKey of ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

The InChIKey is BINFXIDKVCDCEF-SYBKDYESSA-N. The full InChI is InChI=1S/C28H24ClNO2.2C2H6.CH4S/c1-32-28(31)26-11-3-2-9-22(26)10-5-8-20-6-4-7-21(18-20)12-16-25-17-14-23-13-15-24(29)19-27(23)30-25;3*1-2/h2-4,6-7,9,11-19H,5,8,10H2,1H3;2*1-2H3;2H,1H3/b16-12+;;;.

What are the key properties of ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate?

ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate has a molecular weight of 550.21 g/mol, XLogP of 9.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate is sourced from PubChem (CID 143462008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).