(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H17BrN2O2S — CID 126331325

IUPAC(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCCOc2ccccc2)NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O2S/c21-15-6-4-5-14(11-15)17-12-19(24)23-20(18(17)13-22)26-10-9-25-16-7-2-1-3-8-16/h1-8,11,17H,9-10,12H2,(H,23,24)/t17-/m0/s1
InChIKeyXETNULNNVOFWBX-KRWDZBQOSA-N
MW429.34 g/mol
LogP4.60
Rot. Bonds6

About (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126331325) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126331325
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCCOc2ccccc2)NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O2S/c21-15-6-4-5-14(11-15)17-12-19(24)23-20(18(17)13-22)26-10-9-25-16-7-2-1-3-8-16/h1-8,11,17H,9-10,12H2,(H,23,24)/t17-/m0/s1
InChIKeyXETNULNNVOFWBX-KRWDZBQOSA-N
XLogP4.60
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437
(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6548523
(4R)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-bromophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126312404
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3736835
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126333299
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
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-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126327063
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126331325) is (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCCOc2ccccc2)NC(=O)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is XETNULNNVOFWBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c21-15-6-4-5-14(11-15)17-12-19(24)23-20(18(17)13-22)26-10-9-25-16-7-2-1-3-8-16/h1-8,11,17H,9-10,12H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 429.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126331325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).