5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide

C12H11F3N2OS — CID 55174937

IUPAC5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCCC(F)(F)F)cc2c1
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)3-4-17-11(18)10-6-7-5-8(16)1-2-9(7)19-10/h1-2,5-6H,3-4,16H2,(H,17,18)
InChIKeyQYEWZJQJNJWFAE-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.17
Rot. Bonds3

About 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide

5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide (PubChem CID 55174937) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
PubChem CID55174937
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCCC(F)(F)F)cc2c1
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)3-4-17-11(18)10-6-7-5-8(16)1-2-9(7)19-10/h1-2,5-6H,3-4,16H2,(H,17,18)
InChIKeyQYEWZJQJNJWFAE-UHFFFAOYSA-N
XLogP3.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(2-sulfamoylethyl)-1-benzothiophene-2-carboxamide
CID 61093849
5-amino-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107843229
5-amino-N-(2-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 61102153
5-amino-N-(2,2-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 113303500
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 62977734
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
5-amino-N-(2-pyridin-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 61095095
5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 61095308
5-amino-N-(1,2-oxazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 81170386
5-amino-N-(2-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 102694291

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide (CID 55174937) is 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide is Nc1ccc2sc(C(=O)NCCC(F)(F)F)cc2c1.
What is the InChIKey of 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QYEWZJQJNJWFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)3-4-17-11(18)10-6-7-5-8(16)1-2-9(7)19-10/h1-2,5-6H,3-4,16H2,(H,17,18).
What are the key properties of 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide?
5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55174937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).