2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H12F3NO3S — CID 79795218

IUPAC2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1ccsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-3-6-4-5-19-7(6)8(16)15-10(2,9(17)18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYKWMTBQTCQXDDE-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795218) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795218
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1ccsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-3-6-4-5-19-7(6)8(16)15-10(2,9(17)18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYKWMTBQTCQXDDE-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-((thiophen-2-yl)formamido)butanoic acid
CID 2771110
Methyl 2-methyl-2-(2-thienylcarbonylamino)propanoate
CID 973369
N-(2-Hydroxy-1,1-dimethylethyl)-2-thiophenecarboxamide
CID 382480
1-[(2-Thienylcarbonyl)amino]cyclohexanecarboxylic acid
CID 973284
7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 12277670
N-benzoyl-2-(2-methyl-3-thienyl)-3,3,3-trifluoroalanine
CID 129710200
N-tert-butyl-3-(fluoromethyl)thiophene-2-carboxamide
CID 134853576
N-tert-butyl-3-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 138963599
N-(tert-butyl)-3-(1-fluoroethyl)thiophene-2-carboxamide
CID 177897437
3-ethyl-N-(2-methylpentan-2-yl)thiophene-2-carboxamide
CID 49365464
(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 137978687
(3R)-3-[(3-ethylthiophene-2-carbonyl)amino]butanoic acid
CID 138038047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795218) is 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1ccsc1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YKWMTBQTCQXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-6-4-5-19-7(6)8(16)15-10(2,9(17)18)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 295.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylthiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).