2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

C24H26N2O2S2 — CID 3963194

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCCOc1ccc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H26N2O2S2/c1-5-28-19-10-8-18(9-11-19)25-23(29)21(22(27)20-7-6-16-30-20)26-14-12-17(13-15-26)24(2,3)4/h6-16H,5H2,1-4H3,(H-,25,27,29)
InChIKeyMAADUHFRMKHBEP-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.86
Rot. Bonds6

About 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (PubChem CID 3963194) has the molecular formula C24H26N2O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
PubChem CID3963194
Molecular FormulaC24H26N2O2S2
Molecular Weight438.62 g/mol
Exact Mass438.14
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
SMILESCCOc1ccc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H26N2O2S2/c1-5-28-19-10-8-18(9-11-19)25-23(29)21(22(27)20-7-6-16-30-20)26-14-12-17(13-15-26)24(2,3)4/h6-16H,5H2,1-4H3,(H-,25,27,29)
InChIKeyMAADUHFRMKHBEP-UHFFFAOYSA-N
XLogP4.86
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,5-dimethylanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3877190
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
CID 135937847
3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8861545
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761583
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
CID 3918024
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
1-(3-chlorophenyl)-3-(4-ethoxyanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 4528283
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate (CID 3963194) is 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is CCOc1ccc(NC(=S)C(=C([O-])c2cccs2)[n+]2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
The InChIKey is MAADUHFRMKHBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S2/c1-5-28-19-10-8-18(9-11-19)25-23(29)21(22(27)20-7-6-16-30-20)26-14-12-17(13-15-26)24(2,3)4/h6-16H,5H2,1-4H3,(H-,25,27,29).
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate?
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate has a molecular weight of 438.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate is sourced from PubChem (CID 3963194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).