[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine

C15H18N2O2S2 — CID 102751045

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
SMILESCc1csc(CN)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H18N2O2S2/c1-11-10-20-14(8-16)15(11)21(18,19)17-7-6-12-4-2-3-5-13(12)9-17/h2-5,10H,6-9,16H2,1H3
InChIKeyLJCWXUASNTYQBA-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.26
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine (PubChem CID 102751045) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
PubChem CID102751045
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
SMILESCc1csc(CN)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H18N2O2S2/c1-11-10-20-14(8-16)15(11)21(18,19)17-7-6-12-4-2-3-5-13(12)9-17/h2-5,10H,6-9,16H2,1H3
InChIKeyLJCWXUASNTYQBA-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine (CID 102751045) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine is Cc1csc(CN)c1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine?
The InChIKey is LJCWXUASNTYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-11-10-20-14(8-16)15(11)21(18,19)17-7-6-12-4-2-3-5-13(12)9-17/h2-5,10H,6-9,16H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine has a molecular weight of 322.46 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 102751045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).