2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C21H17BrFN3O4S — CID 4647050

IUPAC2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)cc(Br)c1O
InChIInChI=1S/C21H17BrFN3O4S/c1-30-17-7-11(6-16(22)20(17)29)14-8-18(27)26-21(15(14)9-24)31-10-19(28)25-13-4-2-12(23)3-5-13/h2-7,14,29H,8,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyVSDKWQVOQDABEB-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.01
Rot. Bonds6

About 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 4647050) has the molecular formula C21H17BrFN3O4S and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID4647050
Molecular FormulaC21H17BrFN3O4S
Molecular Weight506.35 g/mol
Exact Mass505.01
IUPAC Name2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)cc(Br)c1O
InChIInChI=1S/C21H17BrFN3O4S/c1-30-17-7-11(6-16(22)20(17)29)14-8-18(27)26-21(15(14)9-24)31-10-19(28)25-13-4-2-12(23)3-5-13/h2-7,14,29H,8,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyVSDKWQVOQDABEB-UHFFFAOYSA-N
XLogP4.01
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1314700
N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3142289
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1385293
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1387209
2-[[(4R)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126309029
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3451319
2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2951988
2-[[5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2876005
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2213430
N-(3-chloro-4-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 41154295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 4647050) is 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)cc(Br)c1O.
What is the InChIKey of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is VSDKWQVOQDABEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O4S/c1-30-17-7-11(6-16(22)20(17)29)14-8-18(27)26-21(15(14)9-24)31-10-19(28)25-13-4-2-12(23)3-5-13/h2-7,14,29H,8,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 506.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4647050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).