methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate

C13H16N2O7S2 — CID 18277675

IUPACmethyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C13H16N2O7S2/c1-21-10(16)7-8-12(17)14-4-5-15(8)24(19,20)9-3-6-23-11(9)13(18)22-2/h3,6,8H,4-5,7H2,1-2H3,(H,14,17)
InChIKeySPIWOTAOORIXCC-UHFFFAOYSA-N
MW376.41 g/mol
LogP-0.41
Rot. Bonds5

About methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 18277675) has the molecular formula C13H16N2O7S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID18277675
Molecular FormulaC13H16N2O7S2
Molecular Weight376.41 g/mol
Exact Mass376.04
IUPAC Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C13H16N2O7S2/c1-21-10(16)7-8-12(17)14-4-5-15(8)24(19,20)9-3-6-23-11(9)13(18)22-2/h3,6,8H,4-5,7H2,1-2H3,(H,14,17)
InChIKeySPIWOTAOORIXCC-UHFFFAOYSA-N
XLogP-0.41
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2813931
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404766
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 18277675) is methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is SPIWOTAOORIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S2/c1-21-10(16)7-8-12(17)14-4-5-15(8)24(19,20)9-3-6-23-11(9)13(18)22-2/h3,6,8H,4-5,7H2,1-2H3,(H,14,17).
What are the key properties of methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 18277675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).