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

C20H22BrN3O4S — CID 126337082

IUPACmethyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCN(CC)C(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C20H22BrN3O4S/c1-4-24(5-2)15(25)11-29-19-14(10-22)16(12-7-6-8-13(21)9-12)17(18(26)23-19)20(27)28-3/h6-9,16-17H,4-5,11H2,1-3H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyBYCHGXQJXUDKEM-DLBZAZTESA-N
MW480.38 g/mol
LogP2.79
Rot. Bonds7

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

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126337082) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-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-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126337082
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Namemethyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCN(CC)C(=O)CSC1=C(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)OC)C(=O)N1
InChIInChI=1S/C20H22BrN3O4S/c1-4-24(5-2)15(25)11-29-19-14(10-22)16(12-7-6-8-13(21)9-12)17(18(26)23-19)20(27)28-3/h6-9,16-17H,4-5,11H2,1-3H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyBYCHGXQJXUDKEM-DLBZAZTESA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126330553
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,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 (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 (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,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 (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 (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 (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324728
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-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-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126337082) is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-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-(diethylamino)-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-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCN(CC)C(=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-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is BYCHGXQJXUDKEM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-4-24(5-2)15(25)11-29-19-14(10-22)16(12-7-6-8-13(21)9-12)17(18(26)23-19)20(27)28-3/h6-9,16-17H,4-5,11H2,1-3H3,(H,23,26)/t16-,17+/m0/s1.
What are the key properties of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 480.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126337082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).