methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate

C14H17NO4S — CID 167547749

IUPACmethyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate
SMILESC#CC(C)(C)c1cnc(C(=O)OC)c(S(=O)(=O)CC)c1
InChIInChI=1S/C14H17NO4S/c1-6-14(3,4)10-8-11(20(17,18)7-2)12(15-9-10)13(16)19-5/h1,8-9H,7H2,2-5H3
InChIKeyBZWPVTQABFIBNY-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.57
Rot. Bonds4

About methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate

methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate (PubChem CID 167547749) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate
PubChem CID167547749
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate
SMILESC#CC(C)(C)c1cnc(C(=O)OC)c(S(=O)(=O)CC)c1
InChIInChI=1S/C14H17NO4S/c1-6-14(3,4)10-8-11(20(17,18)7-2)12(15-9-10)13(16)19-5/h1,8-9H,7H2,2-5H3
InChIKeyBZWPVTQABFIBNY-UHFFFAOYSA-N
XLogP1.57
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
CID 142414434
3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118294577
2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone
CID 121320668
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299060
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 159170726
3-ethylsulfonyl-N-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299006
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carboxylate
CID 131987534
3-ethylsulfonyl-N-[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533945
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate (CID 167547749) is methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate is C#CC(C)(C)c1cnc(C(=O)OC)c(S(=O)(=O)CC)c1.
What is the InChIKey of methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate?
The InChIKey is BZWPVTQABFIBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-6-14(3,4)10-8-11(20(17,18)7-2)12(15-9-10)13(16)19-5/h1,8-9H,7H2,2-5H3.
What are the key properties of methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate?
methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 167547749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).