6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C13H19BrN2O2S2 — CID 81200124

IUPAC6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(S(=O)(=O)c3ccc(Br)s3)CCC21
InChIInChI=1S/C13H19BrN2O2S2/c1-15-7-2-3-10-9-16(8-6-11(10)15)20(17,18)13-5-4-12(14)19-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGPQIDCKGAMRXFY-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.62
Rot. Bonds2

About 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81200124) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81200124
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(S(=O)(=O)c3ccc(Br)s3)CCC21
InChIInChI=1S/C13H19BrN2O2S2/c1-15-7-2-3-10-9-16(8-6-11(10)15)20(17,18)13-5-4-12(14)19-13/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGPQIDCKGAMRXFY-UHFFFAOYSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine with MolForge

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3,4-dimethylpiperidine
CID 115872296
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine
CID 95354106
1-(5-bromothiophen-2-yl)sulfonyl-3-ethoxypiperidine
CID 54990170
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-bromothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778998
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one
CID 81199247
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbaldehyde
CID 63844505
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylethanamine
CID 63855243

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81200124) is 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(S(=O)(=O)c3ccc(Br)s3)CCC21.
What is the InChIKey of 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is GPQIDCKGAMRXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-15-7-2-3-10-9-16(8-6-11(10)15)20(17,18)13-5-4-12(14)19-13/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 379.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81200124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).