5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine

C19H16N2O2S — CID 164614057

IUPAC5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
SMILESS=C=NC1CC(OCc2ccc(-c3ccc4occc4c3)cn2)C1
InChIInChI=1S/C19H16N2O2S/c24-12-21-17-8-18(9-17)23-11-16-3-1-15(10-20-16)13-2-4-19-14(7-13)5-6-22-19/h1-7,10,17-18H,8-9,11H2
InChIKeyCDKOKPBGPUIZHR-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.65
Rot. Bonds5

About 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine

5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine (PubChem CID 164614057) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine.

Molecular Properties

Compound Name5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
PubChem CID164614057
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
SMILESS=C=NC1CC(OCc2ccc(-c3ccc4occc4c3)cn2)C1
InChIInChI=1S/C19H16N2O2S/c24-12-21-17-8-18(9-17)23-11-16-3-1-15(10-20-16)13-2-4-19-14(7-13)5-6-22-19/h1-7,10,17-18H,8-9,11H2
InChIKeyCDKOKPBGPUIZHR-UHFFFAOYSA-N
XLogP4.65
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The IUPAC name of 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine (CID 164614057) is 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine.
What is the SMILES notation for 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The canonical SMILES for 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine is S=C=NC1CC(OCc2ccc(-c3ccc4occc4c3)cn2)C1.
What is the InChIKey of 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The InChIKey is CDKOKPBGPUIZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c24-12-21-17-8-18(9-17)23-11-16-3-1-15(10-20-16)13-2-4-19-14(7-13)5-6-22-19/h1-7,10,17-18H,8-9,11H2.
What are the key properties of 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine has a molecular weight of 336.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-yl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine is sourced from PubChem (CID 164614057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).