dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate

C18H14O5S — CID 10065966

IUPACdimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c2sccc2c1O
InChIInChI=1S/C18H14O5S/c1-22-17(20)13-12(10-6-4-3-5-7-10)16-11(8-9-24-16)15(19)14(13)18(21)23-2/h3-9,19H,1-2H3
InChIKeyXDVQBPPFTRIQND-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.85
Rot. Bonds3

About dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate

dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate (PubChem CID 10065966) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate
PubChem CID10065966
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Namedimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c2sccc2c1O
InChIInChI=1S/C18H14O5S/c1-22-17(20)13-12(10-6-4-3-5-7-10)16-11(8-9-24-16)15(19)14(13)18(21)23-2/h3-9,19H,1-2H3
InChIKeyXDVQBPPFTRIQND-UHFFFAOYSA-N
XLogP3.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate (CID 10065966) is dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2)c2sccc2c1O.
What is the InChIKey of dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate?
The InChIKey is XDVQBPPFTRIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c1-22-17(20)13-12(10-6-4-3-5-7-10)16-11(8-9-24-16)15(19)14(13)18(21)23-2/h3-9,19H,1-2H3.
What are the key properties of dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate?
dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-7-phenyl-1-benzothiophene-5,6-dicarboxylate is sourced from PubChem (CID 10065966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).