methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate

C13H18N2O4S2 — CID 102681216

IUPACmethyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H18N2O4S2/c1-19-13(16)12-11(4-6-20-12)21(17,18)15-7-9-3-2-5-14-10(9)8-15/h4,6,9-10,14H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyPIKJXAFJSIIJRM-VHSXEESVSA-N
MW330.43 g/mol
LogP0.91
Rot. Bonds3

About methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 102681216) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID102681216
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Namemethyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H18N2O4S2/c1-19-13(16)12-11(4-6-20-12)21(17,18)15-7-9-3-2-5-14-10(9)8-15/h4,6,9-10,14H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1
InChIKeyPIKJXAFJSIIJRM-VHSXEESVSA-N
XLogP0.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
CID 98193885
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
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
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate (CID 102681216) is methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is PIKJXAFJSIIJRM-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-19-13(16)12-11(4-6-20-12)21(17,18)15-7-9-3-2-5-14-10(9)8-15/h4,6,9-10,14H,2-3,5,7-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 102681216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).