[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

C40H30N6O5S2 — CID 21065268

About [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (PubChem CID 21065268) has the molecular formula C40H30N6O5S2 and a molecular weight of 738.85 g/mol. Its IUPAC name is [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
• PubChem CID: 21065268
• Molecular Formula: C40H30N6O5S2
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.17
• IUPAC Name: [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
• SMILES: C#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
• InChI: InChI=1S/C40H30N6O5S2/c1-5-26-15-31-38(52-26)35(28-13-9-7-11-24(28)3)41-17-33-30(43-20-45(31)33)19-50-51-23-48-22-49-40(47)37-34-18-42-36(29-14-10-8-12-25(29)4)39-32(46(34)21-44-37)16-27(6-2)53-39/h1-2,7-16,20-21H,17-19,22-23H2,3-4H3
• InChIKey: MUYIXFOPBGOEHF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 114.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The IUPAC name of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (CID 21065268) is [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

What is the SMILES notation for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The canonical SMILES for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is C#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.

What is the InChIKey of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The InChIKey is MUYIXFOPBGOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O5S2/c1-5-26-15-31-38(52-26)35(28-13-9-7-11-24(28)3)41-17-33-30(43-20-45(31)33)19-50-51-23-48-22-49-40(47)37-34-18-42-36(29-14-10-8-12-25(29)4)39-32(46(34)21-44-37)16-27(6-2)53-39/h1-2,7-16,20-21H,17-19,22-23H2,3-4H3.

What are the key properties of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate has a molecular weight of 738.85 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is sourced from PubChem (CID 21065268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).