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

C18H12ClF3N2O2S — CID 46585187

IUPAC3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-14-12-3-1-2-4-13(12)27-15(14)17(26)24-11-7-5-10(6-8-11)16(25)23-9-18(20,21)22/h1-8H,9H2,(H,23,25)(H,24,26)
InChIKeyCVEIENUTFHMYCI-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.10
Rot. Bonds4

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

3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 46585187) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID46585187
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2S/c19-14-12-3-1-2-4-13(12)27-15(14)17(26)24-11-7-5-10(6-8-11)16(25)23-9-18(20,21)22/h1-8H,9H2,(H,23,25)(H,24,26)
InChIKeyCVEIENUTFHMYCI-UHFFFAOYSA-N
XLogP5.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 134010363
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
CID 112815044
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-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 46585187) is 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(NCC(F)(F)F)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CVEIENUTFHMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-14-12-3-1-2-4-13(12)27-15(14)17(26)24-11-7-5-10(6-8-11)16(25)23-9-18(20,21)22/h1-8H,9H2,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.82 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46585187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).