(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate

C17H15NO4S — CID 172908035

IUPAC(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate
SMILESCOC(=O)/C(=C(/[S-])C(=O)c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H15NO4S/c1-21-13-8-6-12(7-9-13)15(19)16(23)14(17(20)22-2)18-10-4-3-5-11-18/h3-11H,1-2H3
InChIKeyOPKOKTXTORKJIV-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.75
Rot. Bonds5

About (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate

(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate (PubChem CID 172908035) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate.

Molecular Properties

Compound Name(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate
PubChem CID172908035
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate
SMILESCOC(=O)/C(=C(/[S-])C(=O)c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H15NO4S/c1-21-13-8-6-12(7-9-13)15(19)16(23)14(17(20)22-2)18-10-4-3-5-11-18/h3-11H,1-2H3
InChIKeyOPKOKTXTORKJIV-UHFFFAOYSA-N
XLogP1.75
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
CID 175434428
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
anisole;methyl 4-methoxybenzoate
CID 158093995
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6050109
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate?
The IUPAC name of (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate (CID 172908035) is (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate.
What is the SMILES notation for (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate?
The canonical SMILES for (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate is COC(=O)/C(=C(/[S-])C(=O)c1ccc(OC)cc1)[n+]1ccccc1.
What is the InChIKey of (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate?
The InChIKey is OPKOKTXTORKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-21-13-8-6-12(7-9-13)15(19)16(23)14(17(20)22-2)18-10-4-3-5-11-18/h3-11H,1-2H3.
What are the key properties of (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate?
(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate has a molecular weight of 329.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate is sourced from PubChem (CID 172908035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).