3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one

C46H34N4O2S2 — CID 102399540

IUPAC3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2SCC12C(c1ccccc1)C(C1=NN(c3ccccc3)C3(CSc4ccccc4C3=O)C1c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C46H34N4O2S2/c51-43-35-25-13-15-27-37(35)53-29-45(43)39(31-17-5-1-6-18-31)41(47-49(45)33-21-9-3-10-22-33)42-40(32-19-7-2-8-20-32)46(50(48-42)34-23-11-4-12-24-34)30-54-38-28-16-14-26-36(38)44(46)52/h1-28,39-40H,29-30H2
InChIKeyBCIGORBRNVXJQI-UHFFFAOYSA-N
MW738.94 g/mol
LogP9.76
Rot. Bonds5

About 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one

3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one (PubChem CID 102399540) has the molecular formula C46H34N4O2S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one.

Molecular Properties

Compound Name3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one
PubChem CID102399540
Molecular FormulaC46H34N4O2S2
Molecular Weight738.94 g/mol
Exact Mass738.21
IUPAC Name3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2SCC12C(c1ccccc1)C(C1=NN(c3ccccc3)C3(CSc4ccccc4C3=O)C1c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C46H34N4O2S2/c51-43-35-25-13-15-27-37(35)53-29-45(43)39(31-17-5-1-6-18-31)41(47-49(45)33-21-9-3-10-22-33)42-40(32-19-7-2-8-20-32)46(50(48-42)34-23-11-4-12-24-34)30-54-38-28-16-14-26-36(38)44(46)52/h1-28,39-40H,29-30H2
InChIKeyBCIGORBRNVXJQI-UHFFFAOYSA-N
XLogP9.76
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one with MolForge

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Related Compounds

3'-(4-oxo-1',4'-diphenylspiro[2H-chromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 102399539
4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one
CID 11248661
1',3',4'-triphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866585
1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 101174871
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308
(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 102376411
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 139056858
2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 134120187
3'-benzoyl-4'-methyl-1'-phenylspiro[3H-indene-2,5'-4H-pyrazole]-1-one
CID 139236870
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 11732342
(2S)-5'-methyl-2'-phenylspiro[1-benzothiophene-2,4'-pyrazole]-3,3'-dione
CID 7714795

Frequently Asked Questions

What is the IUPAC name of 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one?
The IUPAC name of 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one (CID 102399540) is 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one.
What is the SMILES notation for 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one?
The canonical SMILES for 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one is O=C1c2ccccc2SCC12C(c1ccccc1)C(C1=NN(c3ccccc3)C3(CSc4ccccc4C3=O)C1c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one?
The InChIKey is BCIGORBRNVXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2S2/c51-43-35-25-13-15-27-37(35)53-29-45(43)39(31-17-5-1-6-18-31)41(47-49(45)33-21-9-3-10-22-33)42-40(32-19-7-2-8-20-32)46(50(48-42)34-23-11-4-12-24-34)30-54-38-28-16-14-26-36(38)44(46)52/h1-28,39-40H,29-30H2.
What are the key properties of 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one?
3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one has a molecular weight of 738.94 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one is sourced from PubChem (CID 102399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).