1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

C21H19ClN2O2S2 — CID 3663649

IUPAC1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C
InChIInChI=1S/C21H19ClN2O2S2/c1-13-5-6-16(10-14(13)2)23-21(27)19(20(26)17-7-8-18(22)28-17)24-9-3-4-15(11-24)12-25/h3-11,25H,12H2,1-2H3,(H-,23,26,27)
InChIKeyIMCDFTBBXUAHFN-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.92
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate (PubChem CID 3663649) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
PubChem CID3663649
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C
InChIInChI=1S/C21H19ClN2O2S2/c1-13-5-6-16(10-14(13)2)23-21(27)19(20(26)17-7-8-18(22)28-17)24-9-3-4-15(11-24)12-25/h3-11,25H,12H2,1-2H3,(H-,23,26,27)
InChIKeyIMCDFTBBXUAHFN-UHFFFAOYSA-N
XLogP3.92
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
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

(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
1-(5-chlorothiophen-2-yl)-3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861563
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
1-(5-chlorothiophen-2-yl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
(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-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3924927
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 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) is 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(NC(=S)C(=C([O-])c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is IMCDFTBBXUAHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-13-5-6-16(10-14(13)2)23-21(27)19(20(26)17-7-8-18(22)28-17)24-9-3-4-15(11-24)12-25/h3-11,25H,12H2,1-2H3,(H-,23,26,27).
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 430.98 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 3663649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).