methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C22H19BrN2O4S — CID 126316713

IUPACmethyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-17-9-8-14(10-16(17)23)18-15(11-24)21(25-20(26)19(18)22(27)29-2)30-12-13-6-4-3-5-7-13/h3-10,18-19H,12H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyVUMYSOOTBIPBSD-OALUTQOASA-N
MW487.38 g/mol
LogP4.13
Rot. Bonds6

About methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126316713) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126316713
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Namemethyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-17-9-8-14(10-16(17)23)18-15(11-24)21(25-20(26)19(18)22(27)29-2)30-12-13-6-4-3-5-7-13/h3-10,18-19H,12H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyVUMYSOOTBIPBSD-OALUTQOASA-N
XLogP4.13
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.13
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-bromo-4-methoxyphenyl)-6-[(4-bromophenyl)methylsulfanyl]-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126311467
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126327445
methyl (3R,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328517
methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126318198
methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126318200
methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328519
methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328520
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126321091
methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126340673

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126316713) is methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is VUMYSOOTBIPBSD-OALUTQOASA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-28-17-9-8-14(10-16(17)23)18-15(11-24)21(25-20(26)19(18)22(27)29-2)30-12-13-6-4-3-5-7-13/h3-10,18-19H,12H2,1-2H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 487.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).