(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

C14H13NO2S2 — CID 135818816

IUPAC(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOC(=O)/C(=C(/[S-])SC)[n+]1ccc2ccccc2c1
InChIInChI=1S/C14H13NO2S2/c1-17-13(16)12(14(18)19-2)15-8-7-10-5-3-4-6-11(10)9-15/h3-9H,1-2H3
InChIKeyJLILAHCLPUNXCO-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.34
Rot. Bonds3

About (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (PubChem CID 135818816) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.

Molecular Properties

Compound Name(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
PubChem CID135818816
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOC(=O)/C(=C(/[S-])SC)[n+]1ccc2ccccc2c1
InChIInChI=1S/C14H13NO2S2/c1-17-13(16)12(14(18)19-2)15-8-7-10-5-3-4-6-11(10)9-15/h3-9H,1-2H3
InChIKeyJLILAHCLPUNXCO-UHFFFAOYSA-N
XLogP2.34
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate with MolForge

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Related Compounds

(2E,5Z)-2-(1-isoquinolin-2-ium-2-yl-2-methoxy-2-oxoethylidene)-5-(2-methoxy-2-oxoethylidene)-1,3-thiazol-4-olate
CID 135763005
N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
CID 14272320
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658
(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 6915850
(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate
CID 172908035
dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
CID 175434424
(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
CID 12684156
dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
CID 134924666
methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
CID 175434428
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264

Frequently Asked Questions

What is the IUPAC name of (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The IUPAC name of (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (CID 135818816) is (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.
What is the SMILES notation for (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The canonical SMILES for (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is COC(=O)/C(=C(/[S-])SC)[n+]1ccc2ccccc2c1.
What is the InChIKey of (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The InChIKey is JLILAHCLPUNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S2/c1-17-13(16)12(14(18)19-2)15-8-7-10-5-3-4-6-11(10)9-15/h3-9H,1-2H3.
What are the key properties of (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
(E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate has a molecular weight of 291.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-isoquinolin-2-ium-2-yl-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is sourced from PubChem (CID 135818816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).