ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C16H15IN2O3S — CID 1049118

IUPACethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(SC)=C(C#N)[C@H]1c1ccccc1I
InChIInChI=1S/C16H15IN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyCRBJIUSMKAIHOA-CHWSQXEVSA-N
MW442.28 g/mol
LogP2.78
Rot. Bonds4

About ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1049118) has the molecular formula C16H15IN2O3S and a molecular weight of 442.28 g/mol. Its IUPAC name is ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID1049118
Molecular FormulaC16H15IN2O3S
Molecular Weight442.28 g/mol
Exact Mass441.98
IUPAC Nameethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(SC)=C(C#N)[C@H]1c1ccccc1I
InChIInChI=1S/C16H15IN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyCRBJIUSMKAIHOA-CHWSQXEVSA-N
XLogP2.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
ethyl (3S,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 41033867
ethyl (3R,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 40937620
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
ethyl (3S,4S)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050742
ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941032
ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050748
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941239
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51471451

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1049118) is ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC(SC)=C(C#N)[C@H]1c1ccccc1I.
What is the InChIKey of ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is CRBJIUSMKAIHOA-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H15IN2O3S/c1-3-22-16(21)13-12(9-6-4-5-7-11(9)17)10(8-18)15(23-2)19-14(13)20/h4-7,12-13H,3H2,1-2H3,(H,19,20)/t12-,13-/m1/s1.
What are the key properties of ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 442.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1049118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).