(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C15H19BO4S — CID 87545816

IUPAC(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc2cc(C=O)ccc2s1
InChIInChI=1S/C15H19BO4S/c1-14(2,18)15(3,4)20-16(19)13-8-11-7-10(9-17)5-6-12(11)21-13/h5-9,18-19H,1-4H3
InChIKeyWHDCHYMFEVGAFL-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.97
Rot. Bonds5

About (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 87545816) has the molecular formula C15H19BO4S and a molecular weight of 306.19 g/mol. Its IUPAC name is (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID87545816
Molecular FormulaC15H19BO4S
Molecular Weight306.19 g/mol
Exact Mass306.11
IUPAC Name(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc2cc(C=O)ccc2s1
InChIInChI=1S/C15H19BO4S/c1-14(2,18)15(3,4)20-16(19)13-8-11-7-10(9-17)5-6-12(11)21-13/h5-9,18-19H,1-4H3
InChIKeyWHDCHYMFEVGAFL-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 87545816) is (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc2cc(C=O)ccc2s1.
What is the InChIKey of (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WHDCHYMFEVGAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO4S/c1-14(2,18)15(3,4)20-16(19)13-8-11-7-10(9-17)5-6-12(11)21-13/h5-9,18-19H,1-4H3.
What are the key properties of (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 306.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-1-benzothiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 87545816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).