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

C20H15BrFN3O2S — CID 126320905

IUPAC2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2F)NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H15BrFN3O2S/c21-13-5-3-4-12(8-13)14-9-18(26)25-20(15(14)10-23)28-11-19(27)24-17-7-2-1-6-16(17)22/h1-8,14H,9,11H2,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeyTVFILJQRDIFAOU-AWEZNQCLSA-N
MW460.33 g/mol
LogP4.30
Rot. Bonds5

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

2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 126320905) has the molecular formula C20H15BrFN3O2S and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID126320905
Molecular FormulaC20H15BrFN3O2S
Molecular Weight460.33 g/mol
Exact Mass459.01
IUPAC Name2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2F)NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H15BrFN3O2S/c21-13-5-3-4-12(8-13)14-9-18(26)25-20(15(14)10-23)28-11-19(27)24-17-7-2-1-6-16(17)22/h1-8,14H,9,11H2,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeyTVFILJQRDIFAOU-AWEZNQCLSA-N
XLogP4.30
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126327063
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3736835
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126317281
N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126331434
methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126308384
2-[[(4S)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7391974
(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126312404
2-[[(4R)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126322865
2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1133844
2-[[(4S)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 42498055
N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126321663

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 126320905) is 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is N#CC1=C(SCC(=O)Nc2ccccc2F)NC(=O)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is TVFILJQRDIFAOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15BrFN3O2S/c21-13-5-3-4-12(8-13)14-9-18(26)25-20(15(14)10-23)28-11-19(27)24-17-7-2-1-6-16(17)22/h1-8,14H,9,11H2,(H,24,27)(H,25,26)/t14-/m0/s1.
What are the key properties of 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 460.33 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).