3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline

C19H12F3NS2 — CID 138972343

IUPAC3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline
SMILESFC(F)(F)Cc1nc(-c2cccs2)c(-c2cccs2)c2ccccc12
InChIInChI=1S/C19H12F3NS2/c20-19(21,22)11-14-12-5-1-2-6-13(12)17(15-7-3-9-24-15)18(23-14)16-8-4-10-25-16/h1-10H,11H2
InChIKeyJLWDDENWOMFBNP-UHFFFAOYSA-N
MW375.44 g/mol
LogP6.80
Rot. Bonds3

About 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline

3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline (PubChem CID 138972343) has the molecular formula C19H12F3NS2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline.

Molecular Properties

Compound Name3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline
PubChem CID138972343
Molecular FormulaC19H12F3NS2
Molecular Weight375.44 g/mol
Exact Mass375.04
IUPAC Name3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline
SMILESFC(F)(F)Cc1nc(-c2cccs2)c(-c2cccs2)c2ccccc12
InChIInChI=1S/C19H12F3NS2/c20-19(21,22)11-14-12-5-1-2-6-13(12)17(15-7-3-9-24-15)18(23-14)16-8-4-10-25-16/h1-10H,11H2
InChIKeyJLWDDENWOMFBNP-UHFFFAOYSA-N
XLogP6.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Thienyl)quinoline
CID 251365
2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]quinoline
CID 6056275
2-(5-Thiophen-2-ylthiophen-2-yl)quinolin-4-amine
CID 44523429
2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906802
2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906863
2-(1-Thiophen-2-ylethenyl)quinoline
CID 53315781
2-(4-Fluorophenyl)-6-phenyl-4-thiophen-2-ylpyridine
CID 317124
7-Fluoro-3-thiophen-3-ylisoquinoline
CID 25058383
2-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
CID 1045623
2,4,6-Trithiophen-2-ylpyridine
CID 2804907
Quinoline, 4-phenyl-2-(2-thienyl)-
CID 8966250
2-Phenyl-6-(2-thienyl)pyridine
CID 15423030

Frequently Asked Questions

What is the IUPAC name of 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline?
The IUPAC name of 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline (CID 138972343) is 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline.
What is the SMILES notation for 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline?
The canonical SMILES for 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline is FC(F)(F)Cc1nc(-c2cccs2)c(-c2cccs2)c2ccccc12.
What is the InChIKey of 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline?
The InChIKey is JLWDDENWOMFBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NS2/c20-19(21,22)11-14-12-5-1-2-6-13(12)17(15-7-3-9-24-15)18(23-14)16-8-4-10-25-16/h1-10H,11H2.
What are the key properties of 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline?
3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline has a molecular weight of 375.44 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline is sourced from PubChem (CID 138972343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).