3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

C11H14O4S — CID 150499338

IUPAC3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)OC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-6-5-7(16-8(6)9(12)13)10(14)15-11(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyHXLYLMVUXDVDSV-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.71
Rot. Bonds2

About 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (PubChem CID 150499338) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
PubChem CID150499338
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)OC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C11H14O4S/c1-6-5-7(16-8(6)9(12)13)10(14)15-11(2,3)4/h5H,1-4H3,(H,12,13)
InChIKeyHXLYLMVUXDVDSV-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
3,5-dimethylthiophene-2-carboxylic acid
CID 819558
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267
3-methyl-5-phosphanylthiophene-2-carboxylic acid
CID 58094814
tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
CID 133061132
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
3-tert-butylthiophene-2,5-dicarboxylic acid
CID 19860161
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
5-formyl-3-methylthiophene-2-carboxylic acid
CID 82412510
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
CID 143086314

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (CID 150499338) is 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)OC(C)(C)C)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The InChIKey is HXLYLMVUXDVDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-6-5-7(16-8(6)9(12)13)10(14)15-11(2,3)4/h5H,1-4H3,(H,12,13).
What are the key properties of 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 150499338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).