methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C18H17BrN2O5S — CID 126330553

IUPACmethyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C18H17BrN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-5-4-6-11(19)7-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
InChIKeySIMKVEFMUGONBI-LSDHHAIUSA-N
MW453.31 g/mol
LogP2.48
Rot. Bonds6

About methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126330553) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126330553
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Namemethyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C18H17BrN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-5-4-6-11(19)7-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
InChIKeySIMKVEFMUGONBI-LSDHHAIUSA-N
XLogP2.48
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126330551
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126337082
methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126319243
methyl (3R,4S)-4-(3-bromophenyl)-6-[2-(butylamino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126341073
methyl (3S,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315389
methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126339445
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338658
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
methyl (3S,4S)-4-(3-bromophenyl)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126325785
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126326889
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437
methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328549

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126330553) is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)OC)C(=O)N1.
What is the InChIKey of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is SIMKVEFMUGONBI-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-3-26-13(22)9-27-17-12(8-20)14(10-5-4-6-11(19)7-10)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 453.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126330553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).