5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid

C10H12O4S — CID 67621406

IUPAC5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-6(2)5-14-10(13)8-4-3-7(15-8)9(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyATRSFPCGAZOSHA-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.26
Rot. Bonds4

About 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid

5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid (PubChem CID 67621406) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid
PubChem CID67621406
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-6(2)5-14-10(13)8-4-3-7(15-8)9(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyATRSFPCGAZOSHA-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid (CID 67621406) is 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid is CC(C)COC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid?
The InChIKey is ATRSFPCGAZOSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-6(2)5-14-10(13)8-4-3-7(15-8)9(11)12/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid?
5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxycarbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67621406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).