(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide

C26H23N2O2S+ — CID 135870658

IUPAC(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
SMILESCOc1ccc(/C(O)=C(\C(=S)Nc2ccc(C)cc2)[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22N2O2S/c1-18-7-11-22(12-8-18)27-26(31)24(25(29)20-9-13-23(30-2)14-10-20)28-16-15-19-5-3-4-6-21(19)17-28/h3-17H,1-2H3,(H-,27,29,31)/p+1
InChIKeyVXYWDGZIUBNXLY-UHFFFAOYSA-O
MW427.55 g/mol
LogP5.77
Rot. Bonds5

About (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide

(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide (PubChem CID 135870658) has the molecular formula C26H23N2O2S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
PubChem CID135870658
Molecular FormulaC26H23N2O2S+
Molecular Weight427.55 g/mol
Exact Mass427.15
IUPAC Name(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
SMILESCOc1ccc(/C(O)=C(\C(=S)Nc2ccc(C)cc2)[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22N2O2S/c1-18-7-11-22(12-8-18)27-26(31)24(25(29)20-9-13-23(30-2)14-10-20)28-16-15-19-5-3-4-6-21(19)17-28/h3-17H,1-2H3,(H-,27,29,31)/p+1
InChIKeyVXYWDGZIUBNXLY-UHFFFAOYSA-O
XLogP5.77
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.77
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

(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
CID 135873517
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135922764
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The IUPAC name of (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide (CID 135870658) is (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide.
What is the SMILES notation for (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The canonical SMILES for (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide is COc1ccc(/C(O)=C(\C(=S)Nc2ccc(C)cc2)[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
The InChIKey is VXYWDGZIUBNXLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N2O2S/c1-18-7-11-22(12-8-18)27-26(31)24(25(29)20-9-13-23(30-2)14-10-20)28-16-15-19-5-3-4-6-21(19)17-28/h3-17H,1-2H3,(H-,27,29,31)/p+1.
What are the key properties of (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide?
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide has a molecular weight of 427.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide is sourced from PubChem (CID 135870658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).