methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate

C22H16N2O4S2 — CID 70790021

IUPACmethyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1
InChIInChI=1S/C22H16N2O4S2/c1-27-21(25)15-9-13-5-3-7-17(19(13)23-11-15)29-30-18-8-4-6-14-10-16(22(26)28-2)12-24-20(14)18/h3-12H,1-2H3
InChIKeyJLZLWBGXQZHQTA-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.16
Rot. Bonds5

About methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate

methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate (PubChem CID 70790021) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate
PubChem CID70790021
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Namemethyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1
InChIInChI=1S/C22H16N2O4S2/c1-27-21(25)15-9-13-5-3-7-17(19(13)23-11-15)29-30-18-8-4-6-14-10-16(22(26)28-2)12-24-20(14)18/h3-12H,1-2H3
InChIKeyJLZLWBGXQZHQTA-UHFFFAOYSA-N
XLogP5.16
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate 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 methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate?
The IUPAC name of methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate (CID 70790021) is methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate is COC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1.
What is the InChIKey of methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate?
The InChIKey is JLZLWBGXQZHQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c1-27-21(25)15-9-13-5-3-7-17(19(13)23-11-15)29-30-18-8-4-6-14-10-16(22(26)28-2)12-24-20(14)18/h3-12H,1-2H3.
What are the key properties of methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate?
methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 70790021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).