3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C17H18N2O2S — CID 4163826

IUPAC3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCNC(=S)C(=C([O-])c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12H,3H2,1-2H3,(H-,18,20,22)
InChIKeyRUIYQVGIXJPDSR-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.61
Rot. Bonds5

About 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 4163826) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID4163826
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCNC(=S)C(=C([O-])c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12H,3H2,1-2H3,(H-,18,20,22)
InChIKeyRUIYQVGIXJPDSR-UHFFFAOYSA-N
XLogP1.61
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6050109
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135464019
(E)-3-ethylsulfanyl-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 23659368
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
(Z)-4-methoxy-1-(4-methoxyphenyl)-1,4-dioxo-3-pyridin-1-ium-1-ylbut-2-ene-2-thiolate
CID 172908035
(E)-1-(4-tert-butylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-(prop-2-enylamino)-3-sulfanylideneprop-1-en-1-olate
CID 18231099
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 4163826) is 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCNC(=S)C(=C([O-])c1ccc(OC)cc1)[n+]1ccccc1.
What is the InChIKey of 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is RUIYQVGIXJPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12H,3H2,1-2H3,(H-,18,20,22).
What are the key properties of 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 314.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 4163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).