2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide

C20H19Br2N3OS — CID 5292842

IUPAC2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide
SMILESC/C=C\Cc1c(C)nc(SCC(=O)Nc2cc(Br)cc(Br)c2)c(C#N)c1C
InChIInChI=1S/C20H19Br2N3OS/c1-4-5-6-17-12(2)18(10-23)20(24-13(17)3)27-11-19(26)25-16-8-14(21)7-15(22)9-16/h4-5,7-9H,6,11H2,1-3H3,(H,25,26)/b5-4-
InChIKeyZIBHYKQYXYJQCC-PLNGDYQASA-N
MW509.27 g/mol
LogP5.94
Rot. Bonds6

About 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide

2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide (PubChem CID 5292842) has the molecular formula C20H19Br2N3OS and a molecular weight of 509.27 g/mol. Its IUPAC name is 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide
PubChem CID5292842
Molecular FormulaC20H19Br2N3OS
Molecular Weight509.27 g/mol
Exact Mass506.96
IUPAC Name2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide
SMILESC/C=C\Cc1c(C)nc(SCC(=O)Nc2cc(Br)cc(Br)c2)c(C#N)c1C
InChIInChI=1S/C20H19Br2N3OS/c1-4-5-6-17-12(2)18(10-23)20(24-13(17)3)27-11-19(26)25-16-8-14(21)7-15(22)9-16/h4-5,7-9H,6,11H2,1-3H3,(H,25,26)/b5-4-
InChIKeyZIBHYKQYXYJQCC-PLNGDYQASA-N
XLogP5.94
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.27
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]acetamide
CID 3288798
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
N-(4-acetylphenyl)-2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]acetamide
CID 23007666
2-[[3-cyano-4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 170908775
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7491646
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
CID 75417491
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide?
The IUPAC name of 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide (CID 5292842) is 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide?
The canonical SMILES for 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide is C/C=C\Cc1c(C)nc(SCC(=O)Nc2cc(Br)cc(Br)c2)c(C#N)c1C.
What is the InChIKey of 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide?
The InChIKey is ZIBHYKQYXYJQCC-PLNGDYQASA-N. The full InChI is InChI=1S/C20H19Br2N3OS/c1-4-5-6-17-12(2)18(10-23)20(24-13(17)3)27-11-19(26)25-16-8-14(21)7-15(22)9-16/h4-5,7-9H,6,11H2,1-3H3,(H,25,26)/b5-4-.
What are the key properties of 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide?
2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide has a molecular weight of 509.27 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide is sourced from PubChem (CID 5292842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).