2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide

C20H16BrN3O2S — CID 1133844

IUPAC2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-14-8-6-13(7-9-14)16-10-18(25)24-20(17(16)11-22)27-12-19(26)23-15-4-2-1-3-5-15/h1-9,16H,10,12H2,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyPDWBRCZEBUUTPE-INIZCTEOSA-N
MW442.34 g/mol
LogP4.16
Rot. Bonds5

About 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide

2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1133844) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
PubChem CID1133844
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-14-8-6-13(7-9-14)16-10-18(25)24-20(17(16)11-22)27-12-19(26)23-15-4-2-1-3-5-15/h1-9,16H,10,12H2,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyPDWBRCZEBUUTPE-INIZCTEOSA-N
XLogP4.16
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[(4R)-5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1108592
N-(4-bromophenyl)-2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108615
N-(4-bromophenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108614
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-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3451319
N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3142289
2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide (CID 1133844) is 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide is N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is PDWBRCZEBUUTPE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c21-14-8-6-13(7-9-14)16-10-18(25)24-20(17(16)11-22)27-12-19(26)23-15-4-2-1-3-5-15/h1-9,16H,10,12H2,(H,23,26)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 442.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1133844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).