methyl 3-hydroxythiophene-2-carboxylate

C6H6O3S — CID 581127

IUPACmethyl 3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sccc1O
InChIInChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
InChIKeySEMVRXMFCHXUMD-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.24
Rot. Bonds1

About methyl 3-hydroxythiophene-2-carboxylate

methyl 3-hydroxythiophene-2-carboxylate (PubChem CID 581127) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is methyl 3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxythiophene-2-carboxylate
PubChem CID581127
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Namemethyl 3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sccc1O
InChIInChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
InChIKeySEMVRXMFCHXUMD-UHFFFAOYSA-N
XLogP1.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

3-Methoxythiophene-2-carboxylic acid
CID 1483475
Methyl 3-ethoxythiophene-2-carboxylate
CID 2777650
3-Ethoxythiophene-2-carboxylic acid
CID 2777652
3-Hydroxythiophene-2-carboxylic acid
CID 54715543
2,5-Dimethyl 3-hydroxythiophene-2,5-dicarboxylate
CID 305683
2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester
CID 75095
Methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2759855
3-(Carboxymethoxy)thiophene-2-carboxylic acid
CID 15588112
Methyl 3-hydroxy-4-methylthiophene-2-carboxylate
CID 54710749
Methyl 3-methoxythiophene-2-carboxylate
CID 701637
Methyl 3-hydroxy-5-methylthiophene-2-carboxylate
CID 587860
4-Methoxythiophene-2-carboxylic acid
CID 12646619

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxythiophene-2-carboxylate?
The IUPAC name of methyl 3-hydroxythiophene-2-carboxylate (CID 581127) is methyl 3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxythiophene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxythiophene-2-carboxylate is COC(=O)c1sccc1O.
What is the InChIKey of methyl 3-hydroxythiophene-2-carboxylate?
The InChIKey is SEMVRXMFCHXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3.
What are the key properties of methyl 3-hydroxythiophene-2-carboxylate?
methyl 3-hydroxythiophene-2-carboxylate has a molecular weight of 158.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 581127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).