ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

C30H28ClNO3S — CID 143462009

About ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate

ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (PubChem CID 143462009) has the molecular formula C30H28ClNO3S and a molecular weight of 518.08 g/mol. Its IUPAC name is ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

Molecular Properties

• Compound Name: ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• PubChem CID: 143462009
• Molecular Formula: C30H28ClNO3S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
• SMILES: CC(=O)S.COC(=O)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C28H24ClNO2.C2H4OS/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;1-2(3)4/h2-4,6-7,9,11-19H,5,8,10H2,1H3;1H3,(H,3,4)/b16-12+
• InChIKey: WSXQEAKWEDOPIN-CLNHMMGSSA-N
• XLogP: 7.48
• TPSA: 56.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate (CID 143462009) is ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate.

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

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

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

The InChIKey is WSXQEAKWEDOPIN-CLNHMMGSSA-N. The full InChI is InChI=1S/C28H24ClNO2.C2H4OS/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;1-2(3)4/h2-4,6-7,9,11-19H,5,8,10H2,1H3;1H3,(H,3,4)/b16-12+;.

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

ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate has a molecular weight of 518.08 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate is sourced from PubChem (CID 143462009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).