5-acetamido-4-methylthiophene-3-carboxylic acid

C8H9NO3S — CID 163453655

IUPAC5-acetamido-4-methylthiophene-3-carboxylic acid
SMILESCC(=O)Nc1scc(C(=O)O)c1C
InChIInChI=1S/C8H9NO3S/c1-4-6(8(11)12)3-13-7(4)9-5(2)10/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyBIPOQBCRDPATSB-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.71
Rot. Bonds2

About 5-acetamido-4-methylthiophene-3-carboxylic acid

5-acetamido-4-methylthiophene-3-carboxylic acid (PubChem CID 163453655) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-acetamido-4-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-4-methylthiophene-3-carboxylic acid
PubChem CID163453655
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name5-acetamido-4-methylthiophene-3-carboxylic acid
SMILESCC(=O)Nc1scc(C(=O)O)c1C
InChIInChI=1S/C8H9NO3S/c1-4-6(8(11)12)3-13-7(4)9-5(2)10/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyBIPOQBCRDPATSB-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetamidothiophene-3-carboxylic acid
CID 1477332
5-Acetamidothiophene-3-carboxylic acid
CID 17879074
2-(3,3,3-Trifluoropropanoylamino)thiophene-3-carboxylic acid
CID 16776586
2-(4,4,4-Trifluorobutanoylamino)thiophene-3-carboxylic acid
CID 65712500
5-[(4,4,4-Trifluoro-3-methylbutanoyl)amino]thiophene-3-carboxylic acid
CID 136556342
5-(2,2,2-Trifluoroacetamido)thiophene-3-carboxylic acid
CID 165911609
2-Acetamido-4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 165912023
4-Methyl-2-(2,2,2-trifluoroacetamido)thiophene-3-carboxylic acid
CID 165912024
2-(2,2,2-Trifluoroacetamido)-4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 165929655
4-Methyl-5-(2,2,2-trifluoroacetamido)thiophene-3-carboxylic acid
CID 165936405
2-Acetamido-4-methylthiophene-3-carboxylic acid
CID 2818217
Methyl 2-acetamido-4-methylthiophene-3-carboxylate
CID 16640086

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-acetamido-4-methylthiophene-3-carboxylic acid (CID 163453655) is 5-acetamido-4-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-acetamido-4-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-acetamido-4-methylthiophene-3-carboxylic acid is CC(=O)Nc1scc(C(=O)O)c1C.
What is the InChIKey of 5-acetamido-4-methylthiophene-3-carboxylic acid?
The InChIKey is BIPOQBCRDPATSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-4-6(8(11)12)3-13-7(4)9-5(2)10/h3H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 5-acetamido-4-methylthiophene-3-carboxylic acid?
5-acetamido-4-methylthiophene-3-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 163453655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).