5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C18H18BrClN2O3S — CID 176517349

IUPAC5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCN1C=C(Br)C(O)=C(C(=O)Nc2cccc(SC(C)(C)C)c2Cl)C1=C=O
InChIInChI=1S/C18H18BrClN2O3S/c1-18(2,3)26-13-7-5-6-11(15(13)20)21-17(25)14-12(9-23)22(4)8-10(19)16(14)24/h5-8,24H,1-4H3,(H,21,25)
InChIKeyQRAMQECPQDFVGH-UHFFFAOYSA-N
MW457.78 g/mol
LogP4.88
Rot. Bonds3

About 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176517349) has the molecular formula C18H18BrClN2O3S and a molecular weight of 457.78 g/mol. Its IUPAC name is 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
PubChem CID176517349
Molecular FormulaC18H18BrClN2O3S
Molecular Weight457.78 g/mol
Exact Mass455.99
IUPAC Name5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCN1C=C(Br)C(O)=C(C(=O)Nc2cccc(SC(C)(C)C)c2Cl)C1=C=O
InChIInChI=1S/C18H18BrClN2O3S/c1-18(2,3)26-13-7-5-6-11(15(13)20)21-17(25)14-12(9-23)22(4)8-10(19)16(14)24/h5-8,24H,1-4H3,(H,21,25)
InChIKeyQRAMQECPQDFVGH-UHFFFAOYSA-N
XLogP4.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.78
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide 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

N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 171473477
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
CID 176517346
1-tert-butylsulfanyl-2-chloro-3-iodobenzene
CID 162383071
N-[3-[3-amino-5-[4-(1-aminoethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
CID 176517347
2-bromo-N-(2-chloro-3-fluorophenyl)-2-methylpropanamide
CID 164656809
N-(2-chloro-3-iodophenyl)-2-hydroxy-2-methylpropanamide
CID 53255142
N-(2,3-dichlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345939
2-(2-chlorophenyl)sulfanyl-N-(2,3-dichlorophenyl)acetamide
CID 4001438
3-bromo-2-chloro-N-(2-methylsulfonylphenyl)benzamide
CID 103983155
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
2-methylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzamide
CID 99841149
N-(2,3-dichlorophenyl)-1-methylpyrazole-3-carboxamide
CID 42110981

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176517349) is 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is CN1C=C(Br)C(O)=C(C(=O)Nc2cccc(SC(C)(C)C)c2Cl)C1=C=O.
What is the InChIKey of 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The InChIKey is QRAMQECPQDFVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O3S/c1-18(2,3)26-13-7-5-6-11(15(13)20)21-17(25)14-12(9-23)22(4)8-10(19)16(14)24/h5-8,24H,1-4H3,(H,21,25).
What are the key properties of 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 457.78 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-tert-butylsulfanyl-2-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176517349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).