ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate

C16H23NO3S — CID 80610006

IUPACethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(CC2CCCCS2)c1C
InChIInChI=1S/C16H23NO3S/c1-4-20-16(19)15-11(2)9-14(18)17(12(15)3)10-13-7-5-6-8-21-13/h9,13H,4-8,10H2,1-3H3
InChIKeyZTXICWCCKLSMCN-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate

ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate (PubChem CID 80610006) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
PubChem CID80610006
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nameethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(CC2CCCCS2)c1C
InChIInChI=1S/C16H23NO3S/c1-4-20-16(19)15-11(2)9-14(18)17(12(15)3)10-13-7-5-6-8-21-13/h9,13H,4-8,10H2,1-3H3
InChIKeyZTXICWCCKLSMCN-UHFFFAOYSA-N
XLogP2.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 64599477
ethyl 2,4-dimethyl-6-oxo-1-(2-propan-2-yloxyethyl)pyridine-3-carboxylate
CID 104765324
ethyl 2,4-dimethyl-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxylate
CID 106212313
6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
CID 114207539
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
1-(thian-2-ylmethyl)pyrrole-2,5-dione
CID 80599937
ethyl 4-hydroxy-2-methyl-6-oxo-1-propylpyridine-3-carboxylate
CID 58307485
ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 104829792
ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
CID 115546654
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 80643219
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791173

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate (CID 80610006) is ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)n(CC2CCCCS2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate?
The InChIKey is ZTXICWCCKLSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-20-16(19)15-11(2)9-14(18)17(12(15)3)10-13-7-5-6-8-21-13/h9,13H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate?
ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 80610006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).