2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H20BrNO3S2 — CID 81096789

IUPAC2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H20BrNO3S2/c1-10-12(8-13(15)20-10)21(18,19)16-7-6-14(17)5-3-2-4-11(14)9-16/h8,11,17H,2-7,9H2,1H3
InChIKeyQFHOVPLBYSELHZ-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.13
Rot. Bonds2

About 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81096789) has the molecular formula C14H20BrNO3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81096789
Molecular FormulaC14H20BrNO3S2
Molecular Weight394.36 g/mol
Exact Mass393.01
IUPAC Name2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H20BrNO3S2/c1-10-12(8-13(15)20-10)21(18,19)16-7-6-14(17)5-3-2-4-11(14)9-16/h8,11,17H,2-7,9H2,1H3
InChIKeyQFHOVPLBYSELHZ-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51972802
2-[(4-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096767
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
2-(3-aminophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100613
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103999
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779642
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963191

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81096789) is 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1sc(Br)cc1S(=O)(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QFHOVPLBYSELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S2/c1-10-12(8-13(15)20-10)21(18,19)16-7-6-14(17)5-3-2-4-11(14)9-16/h8,11,17H,2-7,9H2,1H3.
What are the key properties of 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 394.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81096789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).