4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C20H16N2O4S — CID 155528222

IUPAC4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCc1nn(-c2ccccc2)c2c1C(c1cc3ccccc3o1)CS(=O)(=O)O2
InChIInChI=1S/C20H16N2O4S/c1-13-19-16(18-11-14-7-5-6-10-17(14)25-18)12-27(23,24)26-20(19)22(21-13)15-8-3-2-4-9-15/h2-11,16H,12H2,1H3
InChIKeyZDILEPZHIMZIJG-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.78
Rot. Bonds2

About 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155528222) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155528222
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCc1nn(-c2ccccc2)c2c1C(c1cc3ccccc3o1)CS(=O)(=O)O2
InChIInChI=1S/C20H16N2O4S/c1-13-19-16(18-11-14-7-5-6-10-17(14)25-18)12-27(23,24)26-20(19)22(21-13)15-8-3-2-4-9-15/h2-11,16H,12H2,1H3
InChIKeyZDILEPZHIMZIJG-UHFFFAOYSA-N
XLogP3.78
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155528222) is 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is Cc1nn(-c2ccccc2)c2c1C(c1cc3ccccc3o1)CS(=O)(=O)O2.
What is the InChIKey of 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is ZDILEPZHIMZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13-19-16(18-11-14-7-5-6-10-17(14)25-18)12-27(23,24)26-20(19)22(21-13)15-8-3-2-4-9-15/h2-11,16H,12H2,1H3.
What are the key properties of 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 380.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).