methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C14H14F3NO3S — CID 134949630

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-13(2,3)6-5-8-7-9(10(22-8)11(19)21-4)18-12(20)14(15,16)17/h7H,1-4H3,(H,18,20)
InChIKeyRJCQAUOVXUPIIS-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.43
Rot. Bonds2

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 134949630) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID134949630
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-13(2,3)6-5-8-7-9(10(22-8)11(19)21-4)18-12(20)14(15,16)17/h7H,1-4H3,(H,18,20)
InChIKeyRJCQAUOVXUPIIS-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-[(cyclopropylcarbonyl)amino]-2-thiophenecarboxylate
CID 2808367
Methyl 3-(2,2,2-trifluoroacetamido)thiophene-2-carboxylate
CID 2805185
methyl 2-methyl-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
CID 2808362
Methyl 3-acetamidothiophene-2-carboxylate
CID 729216
Methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate
CID 2807590
Methyl 5-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
CID 2807868
Methyl 5-iodo-3-(2,2,2-trifluoroacetamido)thiophene-2-carboxylate
CID 56965790
Methyl 5-oxo-7-(trifluoromethyl)-4,5-dihydrothieno[3,2-b]pyridine-3-carboxylate
CID 2808485
Methyl 3-acetamido-5-methylthiophene-2-carboxylate
CID 901447
Ethyl 3-amino-5-(trifluoromethyl)thiophene-2-carboxylate
CID 20264985
Methyl 3-(2,2-dimethylpropanoylamino)thiophene-2-carboxylate
CID 2809683
Methyl 3-amino-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylate
CID 24989346

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 134949630) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is RJCQAUOVXUPIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-13(2,3)6-5-8-7-9(10(22-8)11(19)21-4)18-12(20)14(15,16)17/h7H,1-4H3,(H,18,20).
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 333.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 134949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).