3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide

C21H18N2O3S — CID 142992017

IUPAC3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide
SMILESCOc1ccc(-c2ccc(C(=O)CC(=S)Nc3ccccn3)cc2)c(O)c1
InChIInChI=1S/C21H18N2O3S/c1-26-16-9-10-17(19(25)12-16)14-5-7-15(8-6-14)18(24)13-21(27)23-20-4-2-3-11-22-20/h2-12,25H,13H2,1H3,(H,22,23,27)
InChIKeyIVWRYUOCXKSDJJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.48
Rot. Bonds6

About 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide

3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide (PubChem CID 142992017) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide.

Molecular Properties

Compound Name3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide
PubChem CID142992017
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide
SMILESCOc1ccc(-c2ccc(C(=O)CC(=S)Nc3ccccn3)cc2)c(O)c1
InChIInChI=1S/C21H18N2O3S/c1-26-16-9-10-17(19(25)12-16)14-5-7-15(8-6-14)18(24)13-21(27)23-20-4-2-3-11-22-20/h2-12,25H,13H2,1H3,(H,22,23,27)
InChIKeyIVWRYUOCXKSDJJ-UHFFFAOYSA-N
XLogP4.48
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-phenylphenol;propan-2-one
CID 175099013
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
methyl 4-[[4-methoxy-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 90266337
2-[[4-(6-aminohexanoyl)benzoyl]amino]-5-methoxy-N-pyridin-2-ylbenzamide
CID 157220767
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
(3-methoxyphenyl) N-pyridin-2-ylcarbamate
CID 102435207
2-(5-methoxyindol-1-yl)-N-pyridin-2-ylacetamide
CID 29137208
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 17354513

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide?
The IUPAC name of 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide (CID 142992017) is 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide.
What is the SMILES notation for 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide?
The canonical SMILES for 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide is COc1ccc(-c2ccc(C(=O)CC(=S)Nc3ccccn3)cc2)c(O)c1.
What is the InChIKey of 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide?
The InChIKey is IVWRYUOCXKSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-26-16-9-10-17(19(25)12-16)14-5-7-15(8-6-14)18(24)13-21(27)23-20-4-2-3-11-22-20/h2-12,25H,13H2,1H3,(H,22,23,27).
What are the key properties of 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide?
3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide has a molecular weight of 378.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-4-methoxyphenyl)phenyl]-3-oxo-N-pyridin-2-ylpropanethioamide is sourced from PubChem (CID 142992017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).