2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C13H12BrNO2S2 — CID 1282336

IUPAC2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12BrNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyWFKGXBACIBJEDN-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.26
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 1282336) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID1282336
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Name2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12BrNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyWFKGXBACIBJEDN-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Chlorothiophen-2-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1228698
4-Benzyl-1-[(5-bromo-2-thienyl)sulfonyl]piperidine
CID 1318357
1-(5-Bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine
CID 8684995
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 694184
4-Benzhydryl-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 2823162
5-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]thiophene-2-sulfonamide
CID 4651461
1-Benzyl-4-((5-bromothiophen-2-yl)sulfonyl)piperazine
CID 1241319
2-[(4-Bromothiophen-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 785809
N-(4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl)thiophene-2-sulfonamide
CID 71792837
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 23641873
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide
CID 86600990
5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 168899143

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 1282336) is 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is WFKGXBACIBJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2.
What are the key properties of 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 358.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1282336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).