methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate

C13H9NO3S — CID 82372049

IUPACmethyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(C#N)c1O
InChIInChI=1S/C13H9NO3S/c1-17-13(16)12-10(15)9(7-14)11(18-12)8-5-3-2-4-6-8/h2-6,15H,1H3
InChIKeyOVYRHQAHOSFDRJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.78
Rot. Bonds2

About methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate

methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate (PubChem CID 82372049) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
PubChem CID82372049
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Namemethyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(C#N)c1O
InChIInChI=1S/C13H9NO3S/c1-17-13(16)12-10(15)9(7-14)11(18-12)8-5-3-2-4-6-8/h2-6,15H,1H3
InChIKeyOVYRHQAHOSFDRJ-UHFFFAOYSA-N
XLogP2.78
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate (CID 82372049) is methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)c(C#N)c1O.
What is the InChIKey of methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate?
The InChIKey is OVYRHQAHOSFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-17-13(16)12-10(15)9(7-14)11(18-12)8-5-3-2-4-6-8/h2-6,15H,1H3.
What are the key properties of methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate?
methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate has a molecular weight of 259.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 82372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).