6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C11H14BrClN2O2S2 — CID 102681040

IUPAC6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1cc(Cl)c(Br)s1)N1CC2CCCNC2C1
InChIInChI=1S/C11H14BrClN2O2S2/c12-11-8(13)4-10(18-11)19(16,17)15-5-7-2-1-3-14-9(7)6-15/h4,7,9,14H,1-3,5-6H2
InChIKeyVQWNFCRGKYJAFB-UHFFFAOYSA-N
MW385.74 g/mol
LogP2.54
Rot. Bonds2

About 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681040) has the molecular formula C11H14BrClN2O2S2 and a molecular weight of 385.74 g/mol. Its IUPAC name is 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681040
Molecular FormulaC11H14BrClN2O2S2
Molecular Weight385.74 g/mol
Exact Mass383.94
IUPAC Name6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1cc(Cl)c(Br)s1)N1CC2CCCNC2C1
InChIInChI=1S/C11H14BrClN2O2S2/c12-11-8(13)4-10(18-11)19(16,17)15-5-7-2-1-3-14-9(7)6-15/h4,7,9,14H,1-3,5-6H2
InChIKeyVQWNFCRGKYJAFB-UHFFFAOYSA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
4-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,6-trimethylpiperazine
CID 113498483
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 80577698
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681040) is 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=S(=O)(c1cc(Cl)c(Br)s1)N1CC2CCCNC2C1.
What is the InChIKey of 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VQWNFCRGKYJAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2S2/c12-11-8(13)4-10(18-11)19(16,17)15-5-7-2-1-3-14-9(7)6-15/h4,7,9,14H,1-3,5-6H2.
What are the key properties of 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 385.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).