2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid

C26H27ClN2O3S2 — CID 54307171

About 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid

2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid (PubChem CID 54307171) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid
• PubChem CID: 54307171
• Molecular Formula: C26H27ClN2O3S2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid
• SMILES: CN(C)C(CC=O)SCSCC(C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C26H27ClN2O3S2/c1-29(2)25(12-13-30)34-17-33-16-23(26(31)32)20-5-3-4-18(14-20)6-10-22-11-8-19-7-9-21(27)15-24(19)28-22/h3-11,13-15,23,25H,12,16-17H2,1-2H3,(H,31,32)
• InChIKey: SIIKCCACJVZHCN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid?

The IUPAC name of 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid (CID 54307171) is 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid.

What is the SMILES notation for 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid?

The canonical SMILES for 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid is CN(C)C(CC=O)SCSCC(C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid?

The InChIKey is SIIKCCACJVZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-29(2)25(12-13-30)34-17-33-16-23(26(31)32)20-5-3-4-18(14-20)6-10-22-11-8-19-7-9-21(27)15-24(19)28-22/h3-11,13-15,23,25H,12,16-17H2,1-2H3,(H,31,32).

What are the key properties of 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid?

2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid has a molecular weight of 515.10 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid is sourced from PubChem (CID 54307171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).