4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide

C21H17BrFN3O2S — CID 91563811

IUPAC4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide
SMILES[C-]#[N+]C1C(=S)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)cc1F
InChIInChI=1S/C21H17BrFN3O2S/c1-11-17(20(27)26-15-6-4-5-7-16(15)28-3)18(19(24-2)21(29)25-11)13-9-8-12(22)10-14(13)23/h4-10,18-19H,1,3H3,(H,25,29)(H,26,27)
InChIKeyVPXWFAJJGLOUCS-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.81
Rot. Bonds4

About 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide

4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide (PubChem CID 91563811) has the molecular formula C21H17BrFN3O2S and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide
PubChem CID91563811
Molecular FormulaC21H17BrFN3O2S
Molecular Weight474.36 g/mol
Exact Mass473.02
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide
SMILES[C-]#[N+]C1C(=S)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)cc1F
InChIInChI=1S/C21H17BrFN3O2S/c1-11-17(20(27)26-15-6-4-5-7-16(15)28-3)18(19(24-2)21(29)25-11)13-9-8-12(22)10-14(13)23/h4-10,18-19H,1,3H3,(H,25,29)(H,26,27)
InChIKeyVPXWFAJJGLOUCS-UHFFFAOYSA-N
XLogP4.81
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
7-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656917
(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761810
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135939877
4-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879028
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826053
N-(2-methoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2921555
methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136522
7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676689
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
N-(4-bromo-2-methylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434983
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide (CID 91563811) is 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide is [C-]#[N+]C1C(=S)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide?
The InChIKey is VPXWFAJJGLOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S/c1-11-17(20(27)26-15-6-4-5-7-16(15)28-3)18(19(24-2)21(29)25-11)13-9-8-12(22)10-14(13)23/h4-10,18-19H,1,3H3,(H,25,29)(H,26,27).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide?
4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxamide is sourced from PubChem (CID 91563811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).