methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate

C18H22N2O4S2 — CID 166623600

IUPACmethyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCC(Cc3cncc(C(=O)OC)c3)C2)s1
InChIInChI=1S/C18H22N2O4S2/c1-3-16-4-5-17(25-16)26(22,23)20-7-6-13(12-20)8-14-9-15(11-19-10-14)18(21)24-2/h4-5,9-11,13H,3,6-8,12H2,1-2H3
InChIKeyFLLWSQMWFBAKHX-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.75
Rot. Bonds6

About methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate

methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate (PubChem CID 166623600) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate
PubChem CID166623600
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Namemethyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCC(Cc3cncc(C(=O)OC)c3)C2)s1
InChIInChI=1S/C18H22N2O4S2/c1-3-16-4-5-17(25-16)26(22,23)20-7-6-13(12-20)8-14-9-15(11-19-10-14)18(21)24-2/h4-5,9-11,13H,3,6-8,12H2,1-2H3
InChIKeyFLLWSQMWFBAKHX-UHFFFAOYSA-N
XLogP2.75
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-(5-ethylthiophen-2-yl)sulfonyl-3-(methoxymethyl)piperidine
CID 121092333
(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090321
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
2-[[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-3-yl]methoxy]pyrimidine
CID 138989165
formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 172896748
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 80673139
4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
CID 114683624
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989567
5-bromo-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyridine-3-carboxamide
CID 53112382

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate (CID 166623600) is methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate is CCc1ccc(S(=O)(=O)N2CCC(Cc3cncc(C(=O)OC)c3)C2)s1.
What is the InChIKey of methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
The InChIKey is FLLWSQMWFBAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-3-16-4-5-17(25-16)26(22,23)20-7-6-13(12-20)8-14-9-15(11-19-10-14)18(21)24-2/h4-5,9-11,13H,3,6-8,12H2,1-2H3.
What are the key properties of methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate?
methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 166623600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).