7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile

C22H15F6NO2S2 — CID 157413643

IUPAC7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile
SMILESCOc1cc(C#N)cc2cc(C(F)(F)F)sc12.COc1cc(C)cc2cc(C(F)(F)F)sc12
InChIInChI=1S/C11H6F3NOS.C11H9F3OS/c1-16-8-3-6(5-15)2-7-4-9(11(12,13)14)17-10(7)8;1-6-3-7-5-9(11(12,13)14)16-10(7)8(4-6)15-2/h2-4H,1H3;3-5H,1-2H3
InChIKeyBOOVSXZXSYNBPT-UHFFFAOYSA-N
MW503.49 g/mol
LogP8.04
Rot. Bonds2

About 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile

7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile (PubChem CID 157413643) has the molecular formula C22H15F6NO2S2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile
PubChem CID157413643
Molecular FormulaC22H15F6NO2S2
Molecular Weight503.49 g/mol
Exact Mass503.04
IUPAC Name7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile
SMILESCOc1cc(C#N)cc2cc(C(F)(F)F)sc12.COc1cc(C)cc2cc(C(F)(F)F)sc12
InChIInChI=1S/C11H6F3NOS.C11H9F3OS/c1-16-8-3-6(5-15)2-7-4-9(11(12,13)14)17-10(7)8;1-6-3-7-5-9(11(12,13)14)16-10(7)8(4-6)15-2/h2-4H,1H3;3-5H,1-2H3
InChIKeyBOOVSXZXSYNBPT-UHFFFAOYSA-N
XLogP8.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile (CID 157413643) is 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile is COc1cc(C#N)cc2cc(C(F)(F)F)sc12.COc1cc(C)cc2cc(C(F)(F)F)sc12.
What is the InChIKey of 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile?
The InChIKey is BOOVSXZXSYNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NOS.C11H9F3OS/c1-16-8-3-6(5-15)2-7-4-9(11(12,13)14)17-10(7)8;1-6-3-7-5-9(11(12,13)14)16-10(7)8(4-6)15-2/h2-4H,1H3;3-5H,1-2H3.
What are the key properties of 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile?
7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile has a molecular weight of 503.49 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 157413643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).