ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C16H15N3O5S — CID 3776931

IUPACethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)9-25-16-13(8-17)12(7-14(20)18-16)10-4-3-5-11(6-10)19(22)23/h3-6,12H,2,7,9H2,1H3,(H,18,20)
InChIKeyNEBXCODPOVARQO-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.23
Rot. Bonds6

About ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3776931) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3776931
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)9-25-16-13(8-17)12(7-14(20)18-16)10-4-3-5-11(6-10)19(22)23/h3-6,12H,2,7,9H2,1H3,(H,18,20)
InChIKeyNEBXCODPOVARQO-UHFFFAOYSA-N
XLogP2.23
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498066
2-[[(4R)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42485997
2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4307749
N-(3-chloro-2-methylphenyl)-2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2941781
N-(2-chlorophenyl)-2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 41473713
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142251
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3776931) is ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.
What is the InChIKey of ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is NEBXCODPOVARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-24-15(21)9-25-16-13(8-17)12(7-14(20)18-16)10-4-3-5-11(6-10)19(22)23/h3-6,12H,2,7,9H2,1H3,(H,18,20).
What are the key properties of ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 361.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3776931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).