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

C26H27ClN2O3S2 — CID 139963448

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

2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid (PubChem CID 139963448) 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]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid
• PubChem CID: 139963448
• Molecular Formula: C26H27ClN2O3S2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid
• SMILES: CN(C)C(=O)CCSCSC(C)(C(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C26H27ClN2O3S2/c1-26(25(31)32,34-17-33-14-13-24(30)29(2)3)20-6-4-5-18(15-20)7-11-22-12-9-19-8-10-21(27)16-23(19)28-22/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,32)
• InChIKey: GZLCGQBRPSIJAY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid?

The IUPAC name of 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid (CID 139963448) is 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid.

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

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

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

The InChIKey is GZLCGQBRPSIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-26(25(31)32,34-17-33-14-13-24(30)29(2)3)20-6-4-5-18(15-20)7-11-22-12-9-19-8-10-21(27)16-23(19)28-22/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,32).

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

2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid has a molecular weight of 515.10 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[[3-(dimethylamino)-3-oxopropyl]sulfanylmethylsulfanyl]propanoic acid is sourced from PubChem (CID 139963448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).