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

C17H15ClF3NOS — CID 4554734

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)csc2C1
InChIInChI=1S/C17H15ClF3NOS/c1-9-2-4-11-12(8-24-15(11)6-9)16(23)22-10-3-5-14(18)13(7-10)17(19,20)21/h3,5,7-9H,2,4,6H2,1H3,(H,22,23)
InChIKeyFQPDHGPVNJIVJN-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.80
Rot. Bonds2

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4554734) has the molecular formula C17H15ClF3NOS and a molecular weight of 373.83 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4554734
Molecular FormulaC17H15ClF3NOS
Molecular Weight373.83 g/mol
Exact Mass373.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)csc2C1
InChIInChI=1S/C17H15ClF3NOS/c1-9-2-4-11-12(8-24-15(11)6-9)16(23)22-10-3-5-14(18)13(7-10)17(19,20)21/h3,5,7-9H,2,4,6H2,1H3,(H,22,23)
InChIKeyFQPDHGPVNJIVJN-UHFFFAOYSA-N
XLogP5.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.80
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-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3972040
(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 945530
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-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3413217
(6R)-6-methyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 94765302
N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55612855
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea
CID 27522147

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4554734) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)csc2C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FQPDHGPVNJIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NOS/c1-9-2-4-11-12(8-24-15(11)6-9)16(23)22-10-3-5-14(18)13(7-10)17(19,20)21/h3,5,7-9H,2,4,6H2,1H3,(H,22,23).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 373.83 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4554734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).