(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C21H20ClN2OS2+ — CID 135954322

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(\O)c2ccc(Cl)s2)[n+]2cccc(C)c2)c(C)c1
InChIInChI=1S/C21H19ClN2OS2/c1-13-6-7-16(15(3)11-13)23-21(26)19(24-10-4-5-14(2)12-24)20(25)17-8-9-18(22)27-17/h4-12H,1-3H3,(H-,23,25,26)/p+1
InChIKeyNRHCORNVVSQWAK-UHFFFAOYSA-O
MW415.99 g/mol
LogP5.94
Rot. Bonds4

About (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135954322) has the molecular formula C21H20ClN2OS2+ and a molecular weight of 415.99 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
PubChem CID135954322
Molecular FormulaC21H20ClN2OS2+
Molecular Weight415.99 g/mol
Exact Mass415.07
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(\O)c2ccc(Cl)s2)[n+]2cccc(C)c2)c(C)c1
InChIInChI=1S/C21H19ClN2OS2/c1-13-6-7-16(15(3)11-13)23-21(26)19(24-10-4-5-14(2)12-24)20(25)17-8-9-18(22)27-17/h4-12H,1-3H3,(H-,23,25,26)/p+1
InChIKeyNRHCORNVVSQWAK-UHFFFAOYSA-O
XLogP5.94
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.94
H-Bond Donors ≤ 52
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

(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761274
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
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
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135933929
1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861563
1-(5-chlorothiophen-2-yl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135954322) is (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is Cc1ccc(NC(=S)/C(=C(\O)c2ccc(Cl)s2)[n+]2cccc(C)c2)c(C)c1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The InChIKey is NRHCORNVVSQWAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN2OS2/c1-13-6-7-16(15(3)11-13)23-21(26)19(24-10-4-5-14(2)12-24)20(25)17-8-9-18(22)27-17/h4-12H,1-3H3,(H-,23,25,26)/p+1.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 415.99 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135954322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).