(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

C20H17ClN2O2S — CID 6160947

IUPAC(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN2O2S/c1-14-6-4-10-23(13-14)18(19(24)16-8-2-3-9-17(16)21)20(26)22-12-15-7-5-11-25-15/h2-11,13H,12H2,1H3,(H-,22,24,26)
InChIKeyQQPMOGWXVMTEHM-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.33
Rot. Bonds5

About (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate

(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 6160947) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
PubChem CID6160947
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN2O2S/c1-14-6-4-10-23(13-14)18(19(24)16-8-2-3-9-17(16)21)20(26)22-12-15-7-5-11-25-15/h2-11,13H,12H2,1H3,(H-,22,24,26)
InChIKeyQQPMOGWXVMTEHM-UHFFFAOYSA-N
XLogP3.33
TPSA52.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.33
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

(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982722
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135933929
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135501973
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137
furan-2-yl-(3-methylpyridin-1-ium-1-yl)methanethione
CID 101216801
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate (CID 6160947) is (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccccc2Cl)c1.
What is the InChIKey of (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is QQPMOGWXVMTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-14-6-4-10-23(13-14)18(19(24)16-8-2-3-9-17(16)21)20(26)22-12-15-7-5-11-25-15/h2-11,13H,12H2,1H3,(H-,22,24,26).
What are the key properties of (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate?
(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 384.89 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 6160947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).