methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate

C17H21N3O5S2 — CID 122268434

IUPACmethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3ccsc3C(=O)OC)C2)nc1
InChIInChI=1S/C17H21N3O5S2/c1-3-12-9-18-17(19-10-12)25-13-5-4-7-20(11-13)27(22,23)14-6-8-26-15(14)16(21)24-2/h6,8-10,13H,3-5,7,11H2,1-2H3
InChIKeyGTVHYSSLKZAADP-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.12
Rot. Bonds6

About methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 122268434) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID122268434
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Namemethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3ccsc3C(=O)OC)C2)nc1
InChIInChI=1S/C17H21N3O5S2/c1-3-12-9-18-17(19-10-12)25-13-5-4-7-20(11-13)27(22,23)14-6-8-26-15(14)16(21)24-2/h6,8-10,13H,3-5,7,11H2,1-2H3
InChIKeyGTVHYSSLKZAADP-UHFFFAOYSA-N
XLogP2.12
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate
CID 122268483
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268391
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
5-ethyl-2-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122268448
5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268466
5-ethyl-2-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268447
5-chloro-2-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259645
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
5-ethyl-2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268482
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 122268086
N-tert-butyl-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268290
6-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122268486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 122268434) is methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate is CCc1cnc(OC2CCCN(S(=O)(=O)c3ccsc3C(=O)OC)C2)nc1.
What is the InChIKey of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is GTVHYSSLKZAADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-3-12-9-18-17(19-10-12)25-13-5-4-7-20(11-13)27(22,23)14-6-8-26-15(14)16(21)24-2/h6,8-10,13H,3-5,7,11H2,1-2H3.
What are the key properties of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 122268434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).