3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide

C17H11ClF3NO2S — CID 134010363

IUPAC3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClF3NO2S/c18-14-12-3-1-2-4-13(12)25-15(14)16(23)22-10-5-7-11(8-6-10)24-9-17(19,20)21/h1-8H,9H2,(H,22,23)
InChIKeyQRVVOCGKLUHUCV-UHFFFAOYSA-N
MW385.79 g/mol
LogP5.75
Rot. Bonds4

About 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 134010363) has the molecular formula C17H11ClF3NO2S and a molecular weight of 385.79 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID134010363
Molecular FormulaC17H11ClF3NO2S
Molecular Weight385.79 g/mol
Exact Mass385.02
IUPAC Name3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClF3NO2S/c18-14-12-3-1-2-4-13(12)25-15(14)16(23)22-10-5-7-11(8-6-10)24-9-17(19,20)21/h1-8H,9H2,(H,22,23)
InChIKeyQRVVOCGKLUHUCV-UHFFFAOYSA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 32943736
3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46585187
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide (CID 134010363) is 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QRVVOCGKLUHUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2S/c18-14-12-3-1-2-4-13(12)25-15(14)16(23)22-10-5-7-11(8-6-10)24-9-17(19,20)21/h1-8H,9H2,(H,22,23).
What are the key properties of 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.79 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134010363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).