ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate

C17H15NO3S — CID 11266989

IUPACethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1
InChIInChI=1S/C17H15NO3S/c1-2-21-17(20)16-15(13-5-3-4-6-14(13)22-16)18-11-7-9-12(19)10-8-11/h3-10,18-19H,2H2,1H3
InChIKeyVAXXEWKDAFNOLD-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.53
Rot. Bonds4

About ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate

ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate (PubChem CID 11266989) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate
PubChem CID11266989
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Nameethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1
InChIInChI=1S/C17H15NO3S/c1-2-21-17(20)16-15(13-5-3-4-6-14(13)22-16)18-11-7-9-12(19)10-8-11/h3-10,18-19H,2H2,1H3
InChIKeyVAXXEWKDAFNOLD-UHFFFAOYSA-N
XLogP4.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate (CID 11266989) is ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1.
What is the InChIKey of ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate?
The InChIKey is VAXXEWKDAFNOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-21-17(20)16-15(13-5-3-4-6-14(13)22-16)18-11-7-9-12(19)10-8-11/h3-10,18-19H,2H2,1H3.
What are the key properties of ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate?
ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyanilino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11266989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).