methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate

C11H8O4S — CID 131384559

IUPACmethyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(O)c2s1
InChIInChI=1S/C11H8O4S/c1-15-11(14)9-4-7-6(5-12)2-3-8(13)10(7)16-9/h2-5,13H,1H3
InChIKeyIEHIYGWQYXSYPZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.21
Rot. Bonds2

About methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate

methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate (PubChem CID 131384559) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate
PubChem CID131384559
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Namemethyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(O)c2s1
InChIInChI=1S/C11H8O4S/c1-15-11(14)9-4-7-6(5-12)2-3-8(13)10(7)16-9/h2-5,13H,1H3
InChIKeyIEHIYGWQYXSYPZ-UHFFFAOYSA-N
XLogP2.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 7-formyl-4-hydroxy-1-benzothiophene-2-carboxylate
CID 131475879
methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
CID 174245692
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
CID 70874095
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 169496676
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
4,6,7-trihydroxynaphthalene-1-carbaldehyde
CID 45092952
methyl 7-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 84691442
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
methyl 7-chlorothieno[3,2-b]pyridine-2-carboxylate
CID 59424429

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate (CID 131384559) is methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=O)ccc(O)c2s1.
What is the InChIKey of methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate?
The InChIKey is IEHIYGWQYXSYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c1-15-11(14)9-4-7-6(5-12)2-3-8(13)10(7)16-9/h2-5,13H,1H3.
What are the key properties of methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate?
methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate has a molecular weight of 236.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-7-hydroxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 131384559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).