4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid

C11H14O4S — CID 83234421

IUPAC4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
SMILESCOC(=O)c1scc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H14O4S/c1-11(2,3)7-6(9(12)13)5-16-8(7)10(14)15-4/h5H,1-4H3,(H,12,13)
InChIKeyLPPOPDRABCGCFJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.53
Rot. Bonds2

About 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid

4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid (PubChem CID 83234421) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
PubChem CID83234421
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
SMILESCOC(=O)c1scc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H14O4S/c1-11(2,3)7-6(9(12)13)5-16-8(7)10(14)15-4/h5H,1-4H3,(H,12,13)
InChIKeyLPPOPDRABCGCFJ-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Dimethylthiophene-3-carboxylic acid
CID 818943
3,4-Dimethylthiophene-2-carboxylic acid
CID 19961023
4-Ethyl-5-methylthiophene-3-carboxylic acid
CID 3427251
3-Thiophenecarboxylic acid, 4,5-dimethyl-, methyl ester
CID 639782
4-(Methoxymethyl)thiophene-2-carboxylic acid
CID 15007381
Methyl 4-(methoxycarbonyl)-3-methylthiophene-2-carboxylate
CID 673684
4-(Methoxycarbonyl)thiophene-2-carboxylic acid
CID 15007354
4H,5H,7H-thieno(2,3-c)pyran-3-carboxylic acid
CID 21936702
5-(Methoxycarbonyl)thiophene-3-carboxylic acid
CID 54429068
Methyl 4-(hydroxymethyl)thiophene-2-carboxylate
CID 58938167
5-(Ethoxycarbonyl)-3,4-dimethylthiophene-2-carboxylic acid
CID 59444512
5-(Methoxycarbonyl)-2-methylthiophene-3-carboxylic acid
CID 137952382

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid?
The IUPAC name of 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid (CID 83234421) is 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid?
The canonical SMILES for 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid is COC(=O)c1scc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid?
The InChIKey is LPPOPDRABCGCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(2,3)7-6(9(12)13)5-16-8(7)10(14)15-4/h5H,1-4H3,(H,12,13).
What are the key properties of 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid?
4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid is sourced from PubChem (CID 83234421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).