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

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

methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126330361) has the molecular formula C24H19Cl3FN3O5S and a molecular weight of 586.86 g/mol. Its IUPAC name is methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126330361
Molecular Formula	C24H19Cl3FN3O5S
Molecular Weight	586.86 g/mol
Exact Mass	585.01
IUPAC Name	methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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)Nc3ccc(F)c(Cl)c3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C24H19Cl3FN3O5S/c1-3-36-21-15(26)6-11(7-16(21)27)19-13(9-29)23(31-22(33)20(19)24(34)35-2)37-10-18(32)30-12-4-5-17(28)14(25)8-12/h4-8,19-20H,3,10H2,1-2H3,(H,30,32)(H,31,33)/t19-,20-/m0/s1
InChIKey	SPNLJIMDSLAKGB-PMACEKPBSA-N
XLogP	5.29
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	5.29
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 (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126330361) is methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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)Nc3ccc(F)c(Cl)c3)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is SPNLJIMDSLAKGB-PMACEKPBSA-N. The full InChI is InChI=1S/C24H19Cl3FN3O5S/c1-3-36-21-15(26)6-11(7-16(21)27)19-13(9-29)23(31-22(33)20(19)24(34)35-2)37-10-18(32)30-12-4-5-17(28)14(25)8-12/h4-8,19-20H,3,10H2,1-2H3,(H,30,32)(H,31,33)/t19-,20-/m0/s1.

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

methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 586.86 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-6-[2-(3-chloro-4-fluoroanilino)-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 126330361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).