2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

C29H24ClNO3S — CID 173073909

About 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 173073909) has the molecular formula C29H24ClNO3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• PubChem CID: 173073909
• Molecular Formula: C29H24ClNO3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• SMILES: CC(=O)SC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H24ClNO3S/c1-19(32)35-28(16-12-21-6-2-3-8-26(21)29(33)34)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(30)18-27(22)31-25/h2-11,13-15,17-18,28H,12,16H2,1H3,(H,33,34)/b14-9+
• InChIKey: NJYOACJFFOWNKA-NTEUORMPSA-N
• XLogP: 7.71
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The IUPAC name of 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 173073909) is 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

What is the SMILES notation for 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The canonical SMILES for 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is CC(=O)SC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The InChIKey is NJYOACJFFOWNKA-NTEUORMPSA-N. The full InChI is InChI=1S/C29H24ClNO3S/c1-19(32)35-28(16-12-21-6-2-3-8-26(21)29(33)34)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(30)18-27(22)31-25/h2-11,13-15,17-18,28H,12,16H2,1H3,(H,33,34)/b14-9+.

What are the key properties of 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 502.04 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 173073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).