3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

C24H23ClN2O3S2 — CID 10074173

IUPAC3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
SMILESNC(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H23ClN2O3S2/c25-19-7-5-17-6-9-20(27-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(26)28)32-13-11-23(29)30/h1-9,14-15,24H,10-13H2,(H2,26,28)(H,29,30)/b8-4+
InChIKeyGFLLPUKOZOHDNV-XBXARRHUSA-N
MW487.05 g/mol
LogP5.87
Rot. Bonds11

About 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 10074173) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID10074173
Molecular FormulaC24H23ClN2O3S2
Molecular Weight487.05 g/mol
Exact Mass486.08
IUPAC Name3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
SMILESNC(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H23ClN2O3S2/c25-19-7-5-17-6-9-20(27-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(26)28)32-13-11-23(29)30/h1-9,14-15,24H,10-13H2,(H2,26,28)(H,29,30)/b8-4+
InChIKeyGFLLPUKOZOHDNV-XBXARRHUSA-N
XLogP5.87
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (CID 10074173) is 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is NC(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is GFLLPUKOZOHDNV-XBXARRHUSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c25-19-7-5-17-6-9-20(27-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(26)28)32-13-11-23(29)30/h1-9,14-15,24H,10-13H2,(H2,26,28)(H,29,30)/b8-4+.
What are the key properties of 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 487.05 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-oxopropyl)sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 10074173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).