3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid

C9H8F3NO3S — CID 16774135

IUPAC3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-4-2-6(17-7(4)8(15)16)13-5(14)3-9(10,11)12/h2H,3H2,1H3,(H,13,14)(H,15,16)
InChIKeyQETNVTCVXQUDJK-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.65
Rot. Bonds3

About 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid

3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid (PubChem CID 16774135) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid
PubChem CID16774135
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-4-2-6(17-7(4)8(15)16)13-5(14)3-9(10,11)12/h2H,3H2,1H3,(H,13,14)(H,15,16)
InChIKeyQETNVTCVXQUDJK-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-Methoxycarbonyl-5-methylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 898151
Ethyl 5-(cyclobutanecarboxamido)-3-methylthiophene-2-carboxylate
CID 2337096
Ethyl 3-methyl-5-pivalamidothiophene-2-carboxylate
CID 4091038
Methyl 6-hydroxy-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2324443
Ethyl 5-(cyclopropanecarboxamido)-3-methylthiophene-2-carboxylate
CID 5310206
Ethyl 5-(2-chloroacetamido)-3-methylthiophene-2-carboxylate
CID 22110086
5-(((Tert-butoxy)carbonyl)amino)thiophene-2-carboxylic acid
CID 22105569
Ethyl 5-acetamido-3-methylthiophene-2-carboxylate
CID 1215212
5-(Acetylamino)thiophene-2-carboxylic acid
CID 5200375
5-Cyclopropaneamido-3-methylthiophene-2-carboxylic acid
CID 16227289
5-Cyclopropaneamidothiophene-2-carboxylic acid
CID 16227467
5-(2-Iodobenzamido)-3-methylthiophene-2-carboxylic acid
CID 16771598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid (CID 16774135) is 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid is Cc1cc(NC(=O)CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid?
The InChIKey is QETNVTCVXQUDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-4-2-6(17-7(4)8(15)16)13-5(14)3-9(10,11)12/h2H,3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid?
3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 16774135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).