tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C19H24N4O2S — CID 91812091

IUPACtert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(-c4cccs4)nn3)CC2C1
InChIInChI=1S/C19H24N4O2S/c1-19(2,3)25-18(24)23-11-13-9-22(10-14(13)12-23)17-7-6-15(20-21-17)16-5-4-8-26-16/h4-8,13-14H,9-12H2,1-3H3
InChIKeyNONXNDKPEZIEAZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 91812091) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID91812091
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Nametert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3ccc(-c4cccs4)nn3)CC2C1
InChIInChI=1S/C19H24N4O2S/c1-19(2,3)25-18(24)23-11-13-9-22(10-14(13)12-23)17-7-6-15(20-21-17)16-5-4-8-26-16/h4-8,13-14H,9-12H2,1-3H3
InChIKeyNONXNDKPEZIEAZ-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

2-methyl-5-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 24824704
tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126422419
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-3-ol
CID 56770286
tert-butyl 2-(4-phenylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 66846446
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
(3,4-dimethoxyphenyl)-[4-(6-thiophen-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 18569372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 91812091) is tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3ccc(-c4cccs4)nn3)CC2C1.
What is the InChIKey of tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is NONXNDKPEZIEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-19(2,3)25-18(24)23-11-13-9-22(10-14(13)12-23)17-7-6-15(20-21-17)16-5-4-8-26-16/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 91812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).