6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide

C27H19NO4S — CID 155521708

IUPAC6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C27H19NO4S/c29-19-9-6-17(7-10-19)26-25(21-12-11-20(30)15-24(21)33-26)27(32)28-22-14-18(8-13-23(22)31)16-4-2-1-3-5-16/h1-15,29-31H,(H,28,32)
InChIKeyRFEWIKMZJVUPKN-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.60
Rot. Bonds4

About 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide

6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide (PubChem CID 155521708) has the molecular formula C27H19NO4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide
PubChem CID155521708
Molecular FormulaC27H19NO4S
Molecular Weight453.52 g/mol
Exact Mass453.10
IUPAC Name6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C27H19NO4S/c29-19-9-6-17(7-10-19)26-25(21-12-11-20(30)15-24(21)33-26)27(32)28-22-14-18(8-13-23(22)31)16-4-2-1-3-5-16/h1-15,29-31H,(H,28,32)
InChIKeyRFEWIKMZJVUPKN-UHFFFAOYSA-N
XLogP6.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide (CID 155521708) is 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide is O=C(Nc1cc(-c2ccccc2)ccc1O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is RFEWIKMZJVUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4S/c29-19-9-6-17(7-10-19)26-25(21-12-11-20(30)15-24(21)33-26)27(32)28-22-14-18(8-13-23(22)31)16-4-2-1-3-5-16/h1-15,29-31H,(H,28,32).
What are the key properties of 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide?
6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 155521708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).