ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate

C23H29NO3S — CID 10573020

IUPACethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate
SMILESCCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(CC)c1C(=O)SCC
InChIInChI=1S/C23H29NO3S/c1-5-9-15-18-19(23(26)28-8-4)17(6-2)20(22(25)27-7-3)21(24-18)16-13-11-10-12-14-16/h10-14H,5-9,15H2,1-4H3
InChIKeyGPYCQVDLOJBZMI-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.72
Rot. Bonds9

About ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate

ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate (PubChem CID 10573020) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate
PubChem CID10573020
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Nameethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate
SMILESCCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(CC)c1C(=O)SCC
InChIInChI=1S/C23H29NO3S/c1-5-9-15-18-19(23(26)28-8-4)17(6-2)20(22(25)27-7-3)21(24-18)16-13-11-10-12-14-16/h10-14H,5-9,15H2,1-4H3
InChIKeyGPYCQVDLOJBZMI-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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Related Compounds

3-fluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
CID 10811905
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
CID 154709525
CID 154709525
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate (CID 10573020) is ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate is CCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(CC)c1C(=O)SCC.
What is the InChIKey of ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate?
The InChIKey is GPYCQVDLOJBZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-9-15-18-19(23(26)28-8-4)17(6-2)20(22(25)27-7-3)21(24-18)16-13-11-10-12-14-16/h10-14H,5-9,15H2,1-4H3.
What are the key properties of ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate?
ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-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 ethyl 6-butyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 10573020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).