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

C40H34N4O3S — CID 25266816

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

methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25266816) has the molecular formula C40H34N4O3S and a molecular weight of 650.80 g/mol. Its IUPAC name is methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
• PubChem CID: 25266816
• Molecular Formula: C40H34N4O3S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.24
• IUPAC Name: methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
• SMILES: COC(=O)[C@@H]1/C(=C\Cc2ccccc2)N(c2ccccc2)C(=S)[C@]12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1
• InChI: InChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)41-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)42(39(40)48)31-19-11-5-12-20-31/h3-22,24-28,36H,23H2,1-2H3/b35-28+/t36-,40+/m0/s1
• InChIKey: JWWJSRNZCMNFBO-XTPNREOUSA-N
• XLogP: 7.84
• TPSA: 57.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?

The IUPAC name of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (CID 25266816) is methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-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 (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?

The canonical SMILES for methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-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(c1ccccc1)N2c1ccc(OC)cc1.

What is the InChIKey of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?

The InChIKey is JWWJSRNZCMNFBO-XTPNREOUSA-N. The full InChI is InChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)41-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)42(39(40)48)31-19-11-5-12-20-31/h3-22,24-28,36H,23H2,1-2H3/b35-28+/t36-,40+/m0/s1.

What are the key properties of methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?

methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,8E,9R)-4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethylidene)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25266816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).