methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126328918) has the molecular formula C27H22Cl2N2O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126328918
Molecular Formula	C27H22Cl2N2O4S
Molecular Weight	541.46 g/mol
Exact Mass	540.07
IUPAC Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCc3ccc4ccccc4c3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C27H22Cl2N2O4S/c1-3-35-24-20(28)11-18(12-21(24)29)22-19(13-30)26(31-25(32)23(22)27(33)34-2)36-14-15-8-9-16-6-4-5-7-17(16)10-15/h4-12,22-23H,3,14H2,1-2H3,(H,31,32)/t22-,23-/m0/s1
InChIKey	KZKAZXIXKKYOMP-GOTSBHOMSA-N
XLogP	6.22
TPSA	88.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126328918) is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCc3ccc4ccccc4c3)NC(=O)[C@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is KZKAZXIXKKYOMP-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S/c1-3-35-24-20(28)11-18(12-21(24)29)22-19(13-30)26(31-25(32)23(22)27(33)34-2)36-14-15-8-9-16-6-4-5-7-17(16)10-15/h4-12,22-23H,3,14H2,1-2H3,(H,31,32)/t22-,23-/m0/s1.

What are the key properties of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 541.46 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126328918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).