[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

C19H17BN2O4S — CID 91937331

IUPAC[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24)
InChIKeyQKXXYBSBIRZWPU-UHFFFAOYSA-N
MW380.23 g/mol
LogP2.01
Rot. Bonds6

About [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 91937331) has the molecular formula C19H17BN2O4S and a molecular weight of 380.23 g/mol. Its IUPAC name is [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID91937331
Molecular FormulaC19H17BN2O4S
Molecular Weight380.23 g/mol
Exact Mass380.10
IUPAC Name[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24)
InChIKeyQKXXYBSBIRZWPU-UHFFFAOYSA-N
XLogP2.01
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 91937331) is [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is QKXXYBSBIRZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O4S/c23-16-8-6-15(7-9-16)22-19(24)13-5-10-18(21-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,23,25-26H,12H2,(H,22,24).
What are the key properties of [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 380.23 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(4-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 91937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).