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

C14H15BrN2O2S2 — CID 79998142

IUPAC2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cc(S(=O)(=O)N2CCc3c(N)cccc3C2)sc1Br
InChIInChI=1S/C14H15BrN2O2S2/c1-9-7-13(20-14(9)15)21(18,19)17-6-5-11-10(8-17)3-2-4-12(11)16/h2-4,7H,5-6,8,16H2,1H3
InChIKeyXKSVGVISAGPTFK-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.15
Rot. Bonds2

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

2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 79998142) has the molecular formula C14H15BrN2O2S2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID79998142
Molecular FormulaC14H15BrN2O2S2
Molecular Weight387.32 g/mol
Exact Mass385.98
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1cc(S(=O)(=O)N2CCc3c(N)cccc3C2)sc1Br
InChIInChI=1S/C14H15BrN2O2S2/c1-9-7-13(20-14(9)15)21(18,19)17-6-5-11-10(8-17)3-2-4-12(11)16/h2-4,7H,5-6,8,16H2,1H3
InChIKeyXKSVGVISAGPTFK-UHFFFAOYSA-N
XLogP3.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-isoquinolin-5-amine?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 79998142) is 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1cc(S(=O)(=O)N2CCc3c(N)cccc3C2)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is XKSVGVISAGPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S2/c1-9-7-13(20-14(9)15)21(18,19)17-6-5-11-10(8-17)3-2-4-12(11)16/h2-4,7H,5-6,8,16H2,1H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 387.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 79998142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).