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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Related Compounds

5-phenylthieno[3,2-e][1]benzothiol-4-ol
CID 102205778
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
methyl 5-oxothieno[3,2-a]quinolizine-4-carboxylate
CID 134951874
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 7-hydroxy-4-thiophen-2-yl-1-benzothiophene-6-carboxylate
CID 135020771
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 13442164

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).