methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate

C11H16N2O4S2 — CID 104975164

IUPACmethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1
InChIKeyJGHYSKBAOZEXNE-MRVPVSSYSA-N
MW304.39 g/mol
LogP0.52
Rot. Bonds3

About methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 104975164) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID104975164
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1
InChIKeyJGHYSKBAOZEXNE-MRVPVSSYSA-N
XLogP0.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 104975164) is methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1.
What is the InChIKey of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is JGHYSKBAOZEXNE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 104975164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).