propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

C23H29NO3S — CID 3661570

IUPACpropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIInChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
InChIKeyUUSHFEVEROROSP-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.72
Rot. Bonds9

About propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (PubChem CID 3661570) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
PubChem CID3661570
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Namepropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIInChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
InChIKeyUUSHFEVEROROSP-UHFFFAOYSA-N
XLogP5.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.72
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 propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The IUPAC name of propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (CID 3661570) is propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.
What is the SMILES notation for propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The canonical SMILES for propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC.
What is the InChIKey of propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The InChIKey is UUSHFEVEROROSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3.
What are the key properties of propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is sourced from PubChem (CID 3661570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).