3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C22H19N3O3S — CID 8861551

IUPAC3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1cccc(NC(=S)C(=C([O-])c2cccc([N+](=O)[O-])c2)[n+]2ccccc2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-16-8-6-10-18(14-16)23-22(29)20(24-12-4-3-5-13-24)21(26)17-9-7-11-19(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29)
InChIKeyQOAAINSIYYHDQV-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.57
Rot. Bonds6

About 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8861551) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID8861551
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1cccc(NC(=S)C(=C([O-])c2cccc([N+](=O)[O-])c2)[n+]2ccccc2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-16-8-6-10-18(14-16)23-22(29)20(24-12-4-3-5-13-24)21(26)17-9-7-11-19(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29)
InChIKeyQOAAINSIYYHDQV-UHFFFAOYSA-N
XLogP3.57
TPSA82.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.57
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714842
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312
3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8861545
1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861563
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
(E)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982820
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5037513
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 8861551) is 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCc1cccc(NC(=S)C(=C([O-])c2cccc([N+](=O)[O-])c2)[n+]2ccccc2)c1.
What is the InChIKey of 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is QOAAINSIYYHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-16-8-6-10-18(14-16)23-22(29)20(24-12-4-3-5-13-24)21(26)17-9-7-11-19(15-17)25(27)28/h3-15H,2H2,1H3,(H-,23,26,29).
What are the key properties of 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 405.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8861551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).