methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate

C14H12N2O6S2 — CID 20587328

IUPACmethyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(SSc2cc[n+]([O-])c(C(=O)OC)c2)cc[n+]1[O-]
InChIInChI=1S/C14H12N2O6S2/c1-21-13(17)11-7-9(3-5-15(11)19)23-24-10-4-6-16(20)12(8-10)14(18)22-2/h3-8H,1-2H3
InChIKeyOORUHHGVCZNRPK-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.33
Rot. Bonds5

About methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate

methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 20587328) has the molecular formula C14H12N2O6S2 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID20587328
Molecular FormulaC14H12N2O6S2
Molecular Weight368.39 g/mol
Exact Mass368.01
IUPAC Namemethyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(SSc2cc[n+]([O-])c(C(=O)OC)c2)cc[n+]1[O-]
InChIInChI=1S/C14H12N2O6S2/c1-21-13(17)11-7-9(3-5-15(11)19)23-24-10-4-6-16(20)12(8-10)14(18)22-2/h3-8H,1-2H3
InChIKeyOORUHHGVCZNRPK-UHFFFAOYSA-N
XLogP1.33
TPSA106.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-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 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate (CID 20587328) is methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate is COC(=O)c1cc(SSc2cc[n+]([O-])c(C(=O)OC)c2)cc[n+]1[O-].
What is the InChIKey of methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is OORUHHGVCZNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S2/c1-21-13(17)11-7-9(3-5-15(11)19)23-24-10-4-6-16(20)12(8-10)14(18)22-2/h3-8H,1-2H3.
What are the key properties of methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate?
methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 20587328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).