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

C19H18N2O4S — CID 155532141

IUPAC4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C19H18N2O4S/c1-13-18-17(14-7-6-10-16(11-14)24-2)12-26(22,23)25-19(18)21(20-13)15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3
InChIKeyUPMCMHNJWBLBMF-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.04
Rot. Bonds3

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

4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155532141) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155532141
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C19H18N2O4S/c1-13-18-17(14-7-6-10-16(11-14)24-2)12-26(22,23)25-19(18)21(20-13)15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3
InChIKeyUPMCMHNJWBLBMF-UHFFFAOYSA-N
XLogP3.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.04
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-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155532141) is 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is UPMCMHNJWBLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13-18-17(14-7-6-10-16(11-14)24-2)12-26(22,23)25-19(18)21(20-13)15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 370.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155532141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).