3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide

C25H20N3O3S+ — CID 135500499

IUPAC3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCc1ccc[n+](C(C(=S)Nc2cccc3ccccc23)=C(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H19N3O3S/c1-17-6-5-15-27(16-17)23(24(29)19-11-13-20(14-12-19)28(30)31)25(32)26-22-10-4-8-18-7-2-3-9-21(18)22/h2-16H,1H3,(H-,26,29,32)/p+1
InChIKeyIBLPTFOPSYNMJR-UHFFFAOYSA-O
MW442.52 g/mol
LogP5.67
Rot. Bonds5

About 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide

3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide (PubChem CID 135500499) has the molecular formula C25H20N3O3S+ and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
PubChem CID135500499
Molecular FormulaC25H20N3O3S+
Molecular Weight442.52 g/mol
Exact Mass442.12
IUPAC Name3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCc1ccc[n+](C(C(=S)Nc2cccc3ccccc23)=C(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H19N3O3S/c1-17-6-5-15-27(16-17)23(24(29)19-11-13-20(14-12-19)28(30)31)25(32)26-22-10-4-8-18-7-2-3-9-21(18)22/h2-16H,1H3,(H-,26,29,32)/p+1
InChIKeyIBLPTFOPSYNMJR-UHFFFAOYSA-O
XLogP5.67
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.67
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135949722
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
3-(2,6-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8714816
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The IUPAC name of 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide (CID 135500499) is 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide is Cc1ccc[n+](C(C(=S)Nc2cccc3ccccc23)=C(O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The InChIKey is IBLPTFOPSYNMJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19N3O3S/c1-17-6-5-15-27(16-17)23(24(29)19-11-13-20(14-12-19)28(30)31)25(32)26-22-10-4-8-18-7-2-3-9-21(18)22/h2-16H,1H3,(H-,26,29,32)/p+1.
What are the key properties of 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide has a molecular weight of 442.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135500499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).