(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

C22H20N2O2S — CID 15567444

IUPAC(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESC#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)CC2C1c1ccccc1
InChIInChI=1S/C22H20N2O2S/c1-2-13-24-22(18-11-7-4-8-12-18)20-16-27(25,26)15-19(21(20)23-24)14-17-9-5-3-6-10-17/h1,3-12,14,20,22H,13,15-16H2/b19-14+
InChIKeyXXTJSCZDJAZXOP-XMHGGMMESA-N
MW376.48 g/mol
LogP3.16
Rot. Bonds3

About (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 15567444) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID15567444
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESC#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)CC2C1c1ccccc1
InChIInChI=1S/C22H20N2O2S/c1-2-13-24-22(18-11-7-4-8-12-18)20-16-27(25,26)15-19(21(20)23-24)14-17-9-5-3-6-10-17/h1,3-12,14,20,22H,13,15-16H2/b19-14+
InChIKeyXXTJSCZDJAZXOP-XMHGGMMESA-N
XLogP3.16
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 15567444) is (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)CC2C1c1ccccc1.
What is the InChIKey of (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is XXTJSCZDJAZXOP-XMHGGMMESA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-2-13-24-22(18-11-7-4-8-12-18)20-16-27(25,26)15-19(21(20)23-24)14-17-9-5-3-6-10-17/h1,3-12,14,20,22H,13,15-16H2/b19-14+.
What are the key properties of (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 376.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 15567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).