5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid

C11H10F3NO4S — CID 143525483

IUPAC5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)c1cc(NC(=O)C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H10F3NO4S/c1-4(2)7(16)6-3-5(8(20-6)9(17)18)15-10(19)11(12,13)14/h3-4H,1-2H3,(H,15,19)(H,17,18)
InChIKeyIJNJAYCMNAWGPD-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.79
Rot. Bonds4

About 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid

5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid (PubChem CID 143525483) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
PubChem CID143525483
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)c1cc(NC(=O)C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H10F3NO4S/c1-4(2)7(16)6-3-5(8(20-6)9(17)18)15-10(19)11(12,13)14/h3-4H,1-2H3,(H,15,19)(H,17,18)
InChIKeyIJNJAYCMNAWGPD-UHFFFAOYSA-N
XLogP2.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Acetyl-5-tert-butyl-thiophen-3-ylcarbamoyl)-acrylic acid
CID 5706357
3-[(3-Fluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 16012569
3-(Carboxyformamido)-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 9839618
KSC-242-106-A3Cl5
CID 53470422
KSC-242-106-A6Cl4
CID 53470418
KSC-242-106-A3Cl4
CID 53470441
3-[(2,4-difluorobenzoyl)amino]-5-phenyl-thiophene-2-carboxylic Acid
CID 9968776
4-[(2-Acetyl-5-tert-butylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 2756271
5-(2,4-Difluorophenyl)-3-[(4-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 20775729
5-(3,5-Difluorophenyl)-3-[(4-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 20775731
5-(3-Fluorophenyl)-3-[(4-methylbenzoyl)amino]thiophene-2-carboxylic acid
CID 20775732
3-Acetamido-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 21079408

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid (CID 143525483) is 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid is CC(C)C(=O)c1cc(NC(=O)C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
The InChIKey is IJNJAYCMNAWGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-4(2)7(16)6-3-5(8(20-6)9(17)18)15-10(19)11(12,13)14/h3-4H,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid?
5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanoyl)-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 143525483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).