2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H15F3N2OS — CID 64755868

IUPAC2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)C(=O)c1c(N)sc2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C12H15F3N2OS/c1-17(2)11(18)9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)16/h6H,3-5,16H2,1-2H3
InChIKeyPZFPUYJPCFSYMK-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.70
Rot. Bonds1

About 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 64755868) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID64755868
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)C(=O)c1c(N)sc2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C12H15F3N2OS/c1-17(2)11(18)9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)16/h6H,3-5,16H2,1-2H3
InChIKeyPZFPUYJPCFSYMK-UHFFFAOYSA-N
XLogP2.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
2-amino-N,N-diethyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43174833
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
CID 4868422
(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569862
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
2-amino-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43367164
(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325519
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569867
[2-amino-3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] methanesulfonate
CID 10110646
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 18182175

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 64755868) is 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)C(=O)c1c(N)sc2c1CCC(C(F)(F)F)C2.
What is the InChIKey of 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PZFPUYJPCFSYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-17(2)11(18)9-7-4-3-6(12(13,14)15)5-8(7)19-10(9)16/h6H,3-5,16H2,1-2H3.
What are the key properties of 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 292.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 64755868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).