(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide

C28H26N3O3S+ — CID 135949722

IUPAC(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H25N3O3S/c1-28(2,3)21-15-17-30(18-16-21)25(26(32)20-11-13-22(14-12-20)31(33)34)27(35)29-24-10-6-8-19-7-4-5-9-23(19)24/h4-18H,1-3H3,(H-,29,32,35)/p+1
InChIKeyZKRQAEQPZFEXHG-UHFFFAOYSA-O
MW484.60 g/mol
LogP6.66
Rot. Bonds5

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

(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide (PubChem CID 135949722) has the molecular formula C28H26N3O3S+ and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
PubChem CID135949722
Molecular FormulaC28H26N3O3S+
Molecular Weight484.60 g/mol
Exact Mass484.17
IUPAC Name(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
SMILESCC(C)(C)c1cc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H25N3O3S/c1-28(2,3)21-15-17-30(18-16-21)25(26(32)20-11-13-22(14-12-20)31(33)34)27(35)29-24-10-6-8-19-7-4-5-9-23(19)24/h4-18H,1-3H3,(H-,29,32,35)/p+1
InChIKeyZKRQAEQPZFEXHG-UHFFFAOYSA-O
XLogP6.66
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.66
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'}

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Related Compounds

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxy-N-naphthalen-1-ylprop-2-enethioamide
CID 135891064
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312
(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide (CID 135949722) is (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide is CC(C)(C)c1cc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
The InChIKey is ZKRQAEQPZFEXHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N3O3S/c1-28(2,3)21-15-17-30(18-16-21)25(26(32)20-11-13-22(14-12-20)31(33)34)27(35)29-24-10-6-8-19-7-4-5-9-23(19)24/h4-18H,1-3H3,(H-,29,32,35)/p+1.
What are the key properties of (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide?
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide has a molecular weight of 484.60 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135949722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).