5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid

C9H13NO2S — CID 59222363

IUPAC5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NC(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-5(2)10-7-4-6(3)13-8(7)9(11)12/h4-5,10H,1-3H3,(H,11,12)
InChIKeyLILWKLQCTHURCF-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.58
Rot. Bonds3

About 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid

5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid (PubChem CID 59222363) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid
PubChem CID59222363
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NC(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-5(2)10-7-4-6(3)13-8(7)9(11)12/h4-5,10H,1-3H3,(H,11,12)
InChIKeyLILWKLQCTHURCF-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid (CID 59222363) is 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid is Cc1cc(NC(C)C)c(C(=O)O)s1.
What is the InChIKey of 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
The InChIKey is LILWKLQCTHURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-5(2)10-7-4-6(3)13-8(7)9(11)12/h4-5,10H,1-3H3,(H,11,12).
What are the key properties of 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid?
5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid has a molecular weight of 199.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propan-2-ylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 59222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).