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

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

methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126316726) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126316726
Molecular Formula	C27H27Cl2N3O5S
Molecular Weight	576.50 g/mol
Exact Mass	575.10
IUPAC Name	methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cccc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C27H27Cl2N3O5S/c1-5-15-9-7-8-14(3)23(15)31-20(33)13-38-26-17(12-30)21(22(25(34)32-26)27(35)36-4)16-10-18(28)24(37-6-2)19(29)11-16/h7-11,21-22H,5-6,13H2,1-4H3,(H,31,33)(H,32,34)/t21-,22-/m1/s1
InChIKey	VVMFLFHUZMUNDS-FGZHOGPDSA-N
XLogP	5.37
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	5.37
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)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126316726) is methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cccc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is VVMFLFHUZMUNDS-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-5-15-9-7-8-14(3)23(15)31-20(33)13-38-26-17(12-30)21(22(25(34)32-26)27(35)36-4)16-10-18(28)24(37-6-2)19(29)11-16/h7-11,21-22H,5-6,13H2,1-4H3,(H,31,33)(H,32,34)/t21-,22-/m1/s1.

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

methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 576.50 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126316726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).