ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate

C22H29NO3S — CID 18625670

IUPACethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(CC)=C(C(=O)SCC)C1CC
InChIInChI=1S/C22H29NO3S/c1-6-16-18(22(25)27-9-4)17(7-2)23(5)20(15-13-11-10-12-14-15)19(16)21(24)26-8-3/h10-14,16H,6-9H2,1-5H3
InChIKeyPCNWILITXHSCHV-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.88
Rot. Bonds7

About ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate

ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate (PubChem CID 18625670) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate
PubChem CID18625670
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nameethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(CC)=C(C(=O)SCC)C1CC
InChIInChI=1S/C22H29NO3S/c1-6-16-18(22(25)27-9-4)17(7-2)23(5)20(15-13-11-10-12-14-15)19(16)21(24)26-8-3/h10-14,16H,6-9H2,1-5H3
InChIKeyPCNWILITXHSCHV-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate (CID 18625670) is ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(CC)=C(C(=O)SCC)C1CC.
What is the InChIKey of ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is PCNWILITXHSCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-6-16-18(22(25)27-9-4)17(7-2)23(5)20(15-13-11-10-12-14-15)19(16)21(24)26-8-3/h10-14,16H,6-9H2,1-5H3.
What are the key properties of ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate?
ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 18625670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).