methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126324615) has the molecular formula C24H21Cl2N3O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126324615
Molecular Formula	C24H21Cl2N3O5S
Molecular Weight	534.42 g/mol
Exact Mass	533.06
IUPAC Name	methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C24H21Cl2N3O5S/c1-3-34-21-16(25)9-13(10-17(21)26)19-15(11-27)23(29-22(31)20(19)24(32)33-2)35-12-18(30)28-14-7-5-4-6-8-14/h4-10,19-20H,3,12H2,1-2H3,(H,28,30)(H,29,31)/t19-,20-/m1/s1
InChIKey	YHEULSFRUPYKFF-WOJBJXKFSA-N
XLogP	4.50
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	4.50
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,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126324615) is methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is YHEULSFRUPYKFF-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S/c1-3-34-21-16(25)9-13(10-17(21)26)19-15(11-27)23(29-22(31)20(19)24(32)33-2)35-12-18(30)28-14-7-5-4-6-8-14/h4-10,19-20H,3,12H2,1-2H3,(H,28,30)(H,29,31)/t19-,20-/m1/s1.

What are the key properties of methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 534.42 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126324615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).