3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid

C24H24ClNO4S2 — CID 10413257

IUPAC3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H24ClNO4S2/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30/h1-3,5-7,9,14-15,24H,4,8,10-13H2,(H,27,28)(H,29,30)
InChIKeyMFGAWIWWYAHFFG-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.09
Rot. Bonds12

About 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 10413257) has the molecular formula C24H24ClNO4S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID10413257
Molecular FormulaC24H24ClNO4S2
Molecular Weight490.05 g/mol
Exact Mass489.08
IUPAC Name3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H24ClNO4S2/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30/h1-3,5-7,9,14-15,24H,4,8,10-13H2,(H,27,28)(H,29,30)
InChIKeyMFGAWIWWYAHFFG-UHFFFAOYSA-N
XLogP6.09
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid (CID 10413257) is 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is MFGAWIWWYAHFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S2/c25-19-7-5-17-6-9-20(26-21(17)15-19)8-4-16-2-1-3-18(14-16)24(31-12-10-22(27)28)32-13-11-23(29)30/h1-3,5-7,9,14-15,24H,4,8,10-13H2,(H,27,28)(H,29,30).
What are the key properties of 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 490.05 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 10413257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).