methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

C40H34N4O2S — CID 25268975

IUPACmethyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\Cc2ccccc2)N(c2ccccc2)C(=S)[C@@]12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1
InChIInChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-41-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)42(39(40)47)32-17-9-4-10-18-32/h3-24,26-28,36H,25H2,1-2H3/b35-28+/t36-,40-/m0/s1
InChIKeyWSZBUYGWGHBALI-CGFNXNRXSA-N
MW634.81 g/mol
LogP8.14
Rot. Bonds7

About methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25268975) has the molecular formula C40H34N4O2S and a molecular weight of 634.81 g/mol. Its IUPAC name is methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID25268975
Molecular FormulaC40H34N4O2S
Molecular Weight634.81 g/mol
Exact Mass634.24
IUPAC Namemethyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1/C(=C\Cc2ccccc2)N(c2ccccc2)C(=S)[C@@]12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1
InChIInChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-41-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)42(39(40)47)32-17-9-4-10-18-32/h3-24,26-28,36H,25H2,1-2H3/b35-28+/t36-,40-/m0/s1
InChIKeyWSZBUYGWGHBALI-CGFNXNRXSA-N
XLogP8.14
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (CID 25268975) is methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is COC(=O)[C@@H]1/C(=C\Cc2ccccc2)N(c2ccccc2)C(=S)[C@@]12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1.
What is the InChIKey of methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is WSZBUYGWGHBALI-CGFNXNRXSA-N. The full InChI is InChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-41-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)42(39(40)47)32-17-9-4-10-18-32/h3-24,26-28,36H,25H2,1-2H3/b35-28+/t36-,40-/m0/s1.
What are the key properties of methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 634.81 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8E,9R)-3-(4-methylphenyl)-1,4,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25268975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).