methyl 5-formyl-3-hydroxythiophene-2-carboxylate

C7H6O4S — CID 143563252

IUPACmethyl 5-formyl-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(C=O)cc1O
InChIInChI=1S/C7H6O4S/c1-11-7(10)6-5(9)2-4(3-8)12-6/h2-3,9H,1H3
InChIKeyYJTZTJJEABPBMB-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.05
Rot. Bonds2

About methyl 5-formyl-3-hydroxythiophene-2-carboxylate

methyl 5-formyl-3-hydroxythiophene-2-carboxylate (PubChem CID 143563252) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 5-formyl-3-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-3-hydroxythiophene-2-carboxylate
PubChem CID143563252
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Namemethyl 5-formyl-3-hydroxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(C=O)cc1O
InChIInChI=1S/C7H6O4S/c1-11-7(10)6-5(9)2-4(3-8)12-6/h2-3,9H,1H3
InChIKeyYJTZTJJEABPBMB-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-3-hydroxythiophene-2-carboxylate?
The IUPAC name of methyl 5-formyl-3-hydroxythiophene-2-carboxylate (CID 143563252) is methyl 5-formyl-3-hydroxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-formyl-3-hydroxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-formyl-3-hydroxythiophene-2-carboxylate is COC(=O)c1sc(C=O)cc1O.
What is the InChIKey of methyl 5-formyl-3-hydroxythiophene-2-carboxylate?
The InChIKey is YJTZTJJEABPBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c1-11-7(10)6-5(9)2-4(3-8)12-6/h2-3,9H,1H3.
What are the key properties of methyl 5-formyl-3-hydroxythiophene-2-carboxylate?
methyl 5-formyl-3-hydroxythiophene-2-carboxylate has a molecular weight of 186.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 143563252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).