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

C26H27ClN2O3S2 — CID 174808128

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

3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 174808128) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
• PubChem CID: 174808128
• Molecular Formula: C26H27ClN2O3S2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
• SMILES: CN(C)C(CC=O)SC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C26H27ClN2O3S2/c1-29(2)24(12-14-30)34-26(33-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,14,16-17,24,26H,12-13,15H2,1-2H3,(H,31,32)
• InChIKey: WQJAXFBQCBFMHE-UHFFFAOYSA-N
• XLogP: 6.47
• 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	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (CID 174808128) is 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

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

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

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

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

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

3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 515.10 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 174808128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).