diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate

C17H18O6S — CID 54676787

IUPACdiethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OCc2ccccc2)c1O
InChIInChI=1S/C17H18O6S/c1-3-21-16(19)14-12(18)13(15(24-14)17(20)22-4-2)23-10-11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyDWIJFOKYEKQYAI-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.39
Rot. Bonds7

About diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate

diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate (PubChem CID 54676787) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
PubChem CID54676787
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Namediethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OCc2ccccc2)c1O
InChIInChI=1S/C17H18O6S/c1-3-21-16(19)14-12(18)13(15(24-14)17(20)22-4-2)23-10-11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyDWIJFOKYEKQYAI-UHFFFAOYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
CID 132548974
ethyl 2-methylsulfanyl-6-phenylmethoxythieno[2,3-d][1,3]thiazole-5-carboxylate
CID 155310701
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate
CID 132548972
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 4-hydroxy-5,6,8-trimethoxy-3-phenylmethoxynaphthalene-2-carboxylate
CID 24813447

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate (CID 54676787) is diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c(OCc2ccccc2)c1O.
What is the InChIKey of diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate?
The InChIKey is DWIJFOKYEKQYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-3-21-16(19)14-12(18)13(15(24-14)17(20)22-4-2)23-10-11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3.
What are the key properties of diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate?
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate is sourced from PubChem (CID 54676787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).