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

C14H14BrNO2S2 — CID 79926732

IUPAC2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)sc1Br
InChIInChI=1S/C14H14BrNO2S2/c1-10-8-13(19-14(10)15)20(17,18)16-7-6-11-4-2-3-5-12(11)9-16/h2-5,8H,6-7,9H2,1H3
InChIKeyQMMRSYPJFAHAAJ-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.57
Rot. Bonds2

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

2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 79926732) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID79926732
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)sc1Br
InChIInChI=1S/C14H14BrNO2S2/c1-10-8-13(19-14(10)15)20(17,18)16-7-6-11-4-2-3-5-12(11)9-16/h2-5,8H,6-7,9H2,1H3
InChIKeyQMMRSYPJFAHAAJ-UHFFFAOYSA-N
XLogP3.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 79926732) is 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QMMRSYPJFAHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c1-10-8-13(19-14(10)15)20(17,18)16-7-6-11-4-2-3-5-12(11)9-16/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 79926732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).