2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester

C7H8O3S — CID 75095

IUPACethyl 3-hydroxythiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C=CS1)O
InChIInChI=1S/C7H8O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4,8H,2H2,1H3
InChIKeyCPNCRCBYQSHUPQ-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.40
Rot. Bonds3

About 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester

2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester (PubChem CID 75095) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is ethyl 3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Name2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester
PubChem CID75095
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Nameethyl 3-hydroxythiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C=CS1)O
InChIInChI=1S/C7H8O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4,8H,2H2,1H3
InChIKeyCPNCRCBYQSHUPQ-UHFFFAOYSA-N
XLogP2.40
TPSA74.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity149

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.40
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
3-Hydroxy-thiophene-2-carboxylic acid methyl ester
CID 581127
Methyl 3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 3567902
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

Frequently Asked Questions

What is the IUPAC name of 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester?
The IUPAC name of 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester (CID 75095) is ethyl 3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester?
The canonical SMILES for 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester is CCOC(=O)C1=C(C=CS1)O.
What is the InChIKey of 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester?
The InChIKey is CPNCRCBYQSHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4,8H,2H2,1H3.
What are the key properties of 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester?
2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester has a molecular weight of 172.20 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester is sourced from PubChem (CID 75095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).