methyl 3-hydroxy-1-benzothiophene-5-carboxylate

C10H8O3S — CID 123493767

IUPACmethyl 3-hydroxy-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2scc(O)c2c1
InChIInChI=1S/C10H8O3S/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5,11H,1H3
InChIKeyMZXIJJKFCNASSR-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.39
Rot. Bonds1

About methyl 3-hydroxy-1-benzothiophene-5-carboxylate

methyl 3-hydroxy-1-benzothiophene-5-carboxylate (PubChem CID 123493767) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is methyl 3-hydroxy-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1-benzothiophene-5-carboxylate
PubChem CID123493767
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Namemethyl 3-hydroxy-1-benzothiophene-5-carboxylate
SMILESCOC(=O)c1ccc2scc(O)c2c1
InChIInChI=1S/C10H8O3S/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5,11H,1H3
InChIKeyMZXIJJKFCNASSR-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 3-hydroxy-1-benzothiophene-5-carboxylate (CID 123493767) is methyl 3-hydroxy-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1-benzothiophene-5-carboxylate is COC(=O)c1ccc2scc(O)c2c1.
What is the InChIKey of methyl 3-hydroxy-1-benzothiophene-5-carboxylate?
The InChIKey is MZXIJJKFCNASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5,11H,1H3.
What are the key properties of methyl 3-hydroxy-1-benzothiophene-5-carboxylate?
methyl 3-hydroxy-1-benzothiophene-5-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 123493767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).