6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C22H23NO2S2 — CID 134414607

IUPAC6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1
InChIInChI=1S/C22H23NO2S2/c1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyHNHMKNKJMUYRCD-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.09
Rot. Bonds3

About 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 134414607) has the molecular formula C22H23NO2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID134414607
Molecular FormulaC22H23NO2S2
Molecular Weight397.57 g/mol
Exact Mass397.12
IUPAC Name6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1
InChIInChI=1S/C22H23NO2S2/c1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyHNHMKNKJMUYRCD-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 134414607) is 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)c(S(=O)(=O)N2CCc3cc(-c4cccs4)ccc3C2)c(C)c1.
What is the InChIKey of 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HNHMKNKJMUYRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2/c1-15-11-16(2)22(17(3)12-15)27(24,25)23-9-8-18-13-19(6-7-20(18)14-23)21-5-4-10-26-21/h4-7,10-13H,8-9,14H2,1-3H3.
What are the key properties of 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 397.57 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134414607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).