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

About 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

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 (PubChem CID 126327445) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	126327445
Molecular Formula	C20H22BrN3O5S
Molecular Weight	496.38 g/mol
Exact Mass	495.05
IUPAC Name	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
SMILES	CCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OC)C(=O)N1
InChI	InChI=1S/C20H22BrN3O5S/c1-4-7-23-15(25)10-30-19-12(9-22)16(17(18(26)24-19)20(27)29-3)11-5-6-14(28-2)13(21)8-11/h5-6,8,16-17H,4,7,10H2,1-3H3,(H,23,25)(H,24,26)/t16-,17+/m0/s1
InChIKey	FMIXULBTHYEDPO-DLBZAZTESA-N
XLogP	2.45
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OC)C(=O)N1.

What is the InChIKey of 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?

The InChIKey is FMIXULBTHYEDPO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-4-7-23-15(25)10-30-19-12(9-22)16(17(18(26)24-19)20(27)29-3)11-5-6-14(28-2)13(21)8-11/h5-6,8,16-17H,4,7,10H2,1-3H3,(H,23,25)(H,24,26)/t16-,17+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 496.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126327445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).