[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid

C15H12BNO3S — CID 52939999

IUPAC[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid
SMILESO=C(Nc1cccc(B(O)O)c1)c1cc2ccccc2s1
InChIInChI=1S/C15H12BNO3S/c18-15(14-8-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(9-12)16(19)20/h1-9,19-20H,(H,17,18)
InChIKeyPZHAXBKJQIPPDO-UHFFFAOYSA-N
MW297.14 g/mol
LogP1.83
Rot. Bonds3

About [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid

[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid (PubChem CID 52939999) has the molecular formula C15H12BNO3S and a molecular weight of 297.14 g/mol. Its IUPAC name is [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid
PubChem CID52939999
Molecular FormulaC15H12BNO3S
Molecular Weight297.14 g/mol
Exact Mass297.06
IUPAC Name[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid
SMILESO=C(Nc1cccc(B(O)O)c1)c1cc2ccccc2s1
InChIInChI=1S/C15H12BNO3S/c18-15(14-8-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(9-12)16(19)20/h1-9,19-20H,(H,17,18)
InChIKeyPZHAXBKJQIPPDO-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid?
The IUPAC name of [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid (CID 52939999) is [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid.
What is the SMILES notation for [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid?
The canonical SMILES for [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid is O=C(Nc1cccc(B(O)O)c1)c1cc2ccccc2s1.
What is the InChIKey of [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid?
The InChIKey is PZHAXBKJQIPPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BNO3S/c18-15(14-8-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(9-12)16(19)20/h1-9,19-20H,(H,17,18).
What are the key properties of [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid?
[3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid has a molecular weight of 297.14 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzothiophene-2-carbonylamino)phenyl]boronic acid is sourced from PubChem (CID 52939999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).