methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

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

methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126329373) has the molecular formula C24H20BrClFN3O5S and a molecular weight of 596.86 g/mol. Its IUPAC name is methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126329373
Molecular Formula	C24H20BrClFN3O5S
Molecular Weight	596.86 g/mol
Exact Mass	595.00
IUPAC Name	methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3F)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C24H20BrClFN3O5S/c1-3-35-18-7-4-12(8-15(18)26)20-14(10-28)23(30-22(32)21(20)24(33)34-2)36-11-19(31)29-17-6-5-13(25)9-16(17)27/h4-9,20-21H,3,11H2,1-2H3,(H,29,31)(H,30,32)/t20-,21+/m0/s1
InChIKey	ZTEPLMWIAIBHCR-LEWJYISDSA-N
XLogP	4.75
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.86
LogP ≤ 5	4.75
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)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126329373) is methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3F)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is ZTEPLMWIAIBHCR-LEWJYISDSA-N. The full InChI is InChI=1S/C24H20BrClFN3O5S/c1-3-35-18-7-4-12(8-15(18)26)20-14(10-28)23(30-22(32)21(20)24(33)34-2)36-11-19(31)29-17-6-5-13(25)9-16(17)27/h4-9,20-21H,3,11H2,1-2H3,(H,29,31)(H,30,32)/t20-,21+/m0/s1.

What are the key properties of methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 596.86 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126329373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).