2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C22H25NO2S — CID 71575453

IUPAC2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCSc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIInChI=1S/C22H25NO2S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)25-15-13-17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3
InChIKeyLBMILISNRUJASD-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.28
Rot. Bonds6

About 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71575453) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID71575453
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCSc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIInChI=1S/C22H25NO2S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)25-15-13-17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3
InChIKeyLBMILISNRUJASD-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71575453) is 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CSc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LBMILISNRUJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)25-15-13-17-8-10-19(26-2)11-9-17/h3-11H,12-16H2,1-2H3.
What are the key properties of 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71575453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).