methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate

C12H16N2O4S2 — CID 43597562

IUPACmethyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(3-5-19-11)20(16,17)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyBOVPAMMZCUPFJK-DTWKUNHWSA-N
MW316.40 g/mol
LogP0.52
Rot. Bonds3

About methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 43597562) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID43597562
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namemethyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(3-5-19-11)20(16,17)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyBOVPAMMZCUPFJK-DTWKUNHWSA-N
XLogP0.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]thiophene-2-carboxylate
CID 43598033
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-[azetidin-3-yl(methyl)sulfamoyl]thiophene-2-carboxylate
CID 66185946
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylate
CID 94113436
methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 47165118
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 18148414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate (CID 43597562) is methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is BOVPAMMZCUPFJK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(3-5-19-11)20(16,17)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 316.40 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-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 43597562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).