ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate

C21H24ClNO3S — CID 10763833

IUPACethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCC)c1CC
InChIInChI=1S/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3
InChIKeyROBHRARVOIEADW-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.60
Rot. Bonds7

About ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate

ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate (PubChem CID 10763833) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
PubChem CID10763833
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCC)c1CC
InChIInChI=1S/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3
InChIKeyROBHRARVOIEADW-UHFFFAOYSA-N
XLogP5.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.60
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 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate (CID 10763833) is ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate is CCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCC)c1CC.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
The InChIKey is ROBHRARVOIEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate?
ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate has a molecular weight of 405.95 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonylpyridine-3-carboxylate is sourced from PubChem (CID 10763833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).