1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C20H17ClN2OS2 — CID 8861563

IUPAC1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1cccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIInChI=1S/C20H17ClN2OS2/c1-2-14-7-6-8-15(13-14)22-20(25)18(23-11-4-3-5-12-23)19(24)16-9-10-17(21)26-16/h3-13H,2H2,1H3,(H-,22,24,25)
InChIKeyMQIAOJXGFTVLFR-UHFFFAOYSA-N
MW400.96 g/mol
LogP4.38
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8861563) has the molecular formula C20H17ClN2OS2 and a molecular weight of 400.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID8861563
Molecular FormulaC20H17ClN2OS2
Molecular Weight400.96 g/mol
Exact Mass400.05
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1cccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIInChI=1S/C20H17ClN2OS2/c1-2-14-7-6-8-15(13-14)22-20(25)18(23-11-4-3-5-12-23)19(24)16-9-10-17(21)26-16/h3-13H,2H2,1H3,(H-,22,24,25)
InChIKeyMQIAOJXGFTVLFR-UHFFFAOYSA-N
XLogP4.38
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 54.38
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

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-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463
1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 3663649
(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6088826
3-(3-ethylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861551
1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3924927
3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761274
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135537800
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
1-(4-chlorophenyl)-3-(3-fluoro-4-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861592

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 8861563) is 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCc1cccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2ccccc2)c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is MQIAOJXGFTVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS2/c1-2-14-7-6-8-15(13-14)22-20(25)18(23-11-4-3-5-12-23)19(24)16-9-10-17(21)26-16/h3-13H,2H2,1H3,(H-,22,24,25).
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 400.96 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8861563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).