(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C20H17ClN2OS2 — CID 6088826

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIInChI=1S/C20H17ClN2OS2/c1-13-6-7-14(2)15(12-13)22-20(25)18(23-10-4-3-5-11-23)19(24)16-8-9-17(21)26-16/h3-12H,1-2H3,(H-,22,24,25)
InChIKeyMDVCNMIUAATELP-UHFFFAOYSA-N
MW400.96 g/mol
LogP4.43
Rot. Bonds4

About (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 6088826) has the molecular formula C20H17ClN2OS2 and a molecular weight of 400.96 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID6088826
Molecular FormulaC20H17ClN2OS2
Molecular Weight400.96 g/mol
Exact Mass400.05
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2ccccc2)c1
InChIInChI=1S/C20H17ClN2OS2/c1-13-6-7-14(2)15(12-13)22-20(25)18(23-10-4-3-5-11-23)19(24)16-8-9-17(21)26-16/h3-12H,1-2H3,(H-,22,24,25)
InChIKeyMDVCNMIUAATELP-UHFFFAOYSA-N
XLogP4.43
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 54.43
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

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-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861563
(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135954322
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
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
1-(4-chlorophenyl)-3-(3-fluoro-4-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861592
3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 7973777
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
1-(4-chlorophenyl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861383
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(2-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8714852
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 6088826) is (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2ccccc2)c1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is MDVCNMIUAATELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS2/c1-13-6-7-14(2)15(12-13)22-20(25)18(23-10-4-3-5-11-23)19(24)16-8-9-17(21)26-16/h3-12H,1-2H3,(H-,22,24,25).
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
(E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 400.96 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(2,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 6088826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).