5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid

C13H12O4S2 — CID 6611542

IUPAC5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid
SMILESCC(C)(c1ccc(C(=O)O)s1)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H12O4S2/c1-13(2,9-5-3-7(18-9)11(14)15)10-6-4-8(19-10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyDMIKFNPUHGGWGC-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.53
Rot. Bonds4

About 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid

5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid (PubChem CID 6611542) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid
PubChem CID6611542
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid
SMILESCC(C)(c1ccc(C(=O)O)s1)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H12O4S2/c1-13(2,9-5-3-7(18-9)11(14)15)10-6-4-8(19-10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyDMIKFNPUHGGWGC-UHFFFAOYSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid (CID 6611542) is 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid is CC(C)(c1ccc(C(=O)O)s1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid?
The InChIKey is DMIKFNPUHGGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c1-13(2,9-5-3-7(18-9)11(14)15)10-6-4-8(19-10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid?
5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-carboxythiophen-2-yl)propan-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6611542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).