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

C14H13N3O3S — CID 746221

IUPAC(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1
InChIInChI=1S/C14H13N3O3S/c1-2-21-14-12(8-15)11(7-13(18)16-14)9-3-5-10(6-4-9)17(19)20/h3-6,11H,2,7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyPGBGCKUQOIVVHV-NSHDSACASA-N
MW303.34 g/mol
LogP2.69
Rot. Bonds4

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

(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 746221) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID746221
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1
InChIInChI=1S/C14H13N3O3S/c1-2-21-14-12(8-15)11(7-13(18)16-14)9-3-5-10(6-4-9)17(19)20/h3-6,11H,2,7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyPGBGCKUQOIVVHV-NSHDSACASA-N
XLogP2.69
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295
6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740695
4-(4-ethylphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120838
2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498066
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593
(4R)-6-ethylsulfanyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6935903
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
(4S)-4-(4-ethoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740430

Frequently Asked Questions

What is the IUPAC name of (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 746221) is (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1.
What is the InChIKey of (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is PGBGCKUQOIVVHV-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-2-21-14-12(8-15)11(7-13(18)16-14)9-3-5-10(6-4-9)17(19)20/h3-6,11H,2,7H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 303.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 746221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).