(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H16F3NOS — CID 945530

IUPAC(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)Nc3ccccc3C(F)(F)F)csc2C1
InChIInChI=1S/C17H16F3NOS/c1-10-6-7-11-12(9-23-15(11)8-10)16(22)21-14-5-3-2-4-13(14)17(18,19)20/h2-5,9-10H,6-8H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWYUJATIYNKBGPF-SNVBAGLBSA-N
MW339.38 g/mol
LogP5.14
Rot. Bonds2

About (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 945530) has the molecular formula C17H16F3NOS and a molecular weight of 339.38 g/mol. Its IUPAC name is (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID945530
Molecular FormulaC17H16F3NOS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H]1CCc2c(C(=O)Nc3ccccc3C(F)(F)F)csc2C1
InChIInChI=1S/C17H16F3NOS/c1-10-6-7-11-12(9-23-15(11)8-10)16(22)21-14-5-3-2-4-13(14)17(18,19)20/h2-5,9-10H,6-8H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWYUJATIYNKBGPF-SNVBAGLBSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-6-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 888666
N-[2-(ethylaminomethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119440395
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734
(6S)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 946512
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 945530) is (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(C(=O)Nc3ccccc3C(F)(F)F)csc2C1.
What is the InChIKey of (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WYUJATIYNKBGPF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16F3NOS/c1-10-6-7-11-12(9-23-15(11)8-10)16(22)21-14-5-3-2-4-13(14)17(18,19)20/h2-5,9-10H,6-8H2,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 945530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).