2-[[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]peroxy]ethoxymethoxymethyl 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

C41H32N6O6S2 — CID 58828393

IUPAC2-[[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]peroxy]ethoxymethoxymethyl 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
SMILESC#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(OOCCOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C41H32N6O6S2/c1-5-27-17-31-38(54-27)35(29-13-9-7-11-25(29)3)42-19-33-37(44-21-46(31)33)41(48)51-24-50-23-49-15-16-52-53-40-34-20-43-36(30-14-10-8-12-26(30)4)39-32(47(34)22-45-40)18-28(6-2)55-39/h1-2,7-14,17-18,21-22H,15-16,19-20,23-24H2,3-4H3
InChIKeyLKYIPICBRYRAIJ-UHFFFAOYSA-N
MW768.88 g/mol
LogP6.58
Rot. Bonds12

About 2-[[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]peroxy]ethoxymethoxymethyl 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

2-[[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]peroxy]ethoxymethoxymethyl 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 58828393) has the molecular formula C41H32N6O6S2 and a molecular weight of 768.88 g/mol. Its IUPAC name is 2-[[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]peroxy]ethoxymethoxymethyl 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 Name2-[[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]peroxy]ethoxymethoxymethyl 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 CID58828393
Molecular FormulaC41H32N6O6S2
Molecular Weight768.88 g/mol
Exact Mass768.18
IUPAC Name2-[[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]peroxy]ethoxymethoxymethyl 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
SMILESC#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(OOCCOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C41H32N6O6S2/c1-5-27-17-31-38(54-27)35(29-13-9-7-11-25(29)3)42-19-33-37(44-21-46(31)33)41(48)51-24-50-23-49-15-16-52-53-40-34-20-43-36(30-14-10-8-12-26(30)4)39-32(47(34)22-45-40)18-28(6-2)55-39/h1-2,7-14,17-18,21-22H,15-16,19-20,23-24H2,3-4H3
InChIKeyLKYIPICBRYRAIJ-UHFFFAOYSA-N
XLogP6.58
TPSA123.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-[[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]peroxy]ethoxymethoxymethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]peroxy]ethoxymethoxymethyl 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 2-[[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]peroxy]ethoxymethoxymethyl 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 58828393) is 2-[[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]peroxy]ethoxymethoxymethyl 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 2-[[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]peroxy]ethoxymethoxymethyl 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 2-[[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]peroxy]ethoxymethoxymethyl 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(OOCCOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.
What is the InChIKey of 2-[[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]peroxy]ethoxymethoxymethyl 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 LKYIPICBRYRAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6O6S2/c1-5-27-17-31-38(54-27)35(29-13-9-7-11-25(29)3)42-19-33-37(44-21-46(31)33)41(48)51-24-50-23-49-15-16-52-53-40-34-20-43-36(30-14-10-8-12-26(30)4)39-32(47(34)22-45-40)18-28(6-2)55-39/h1-2,7-14,17-18,21-22H,15-16,19-20,23-24H2,3-4H3.
What are the key properties of 2-[[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]peroxy]ethoxymethoxymethyl 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?
2-[[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]peroxy]ethoxymethoxymethyl 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 768.88 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]peroxy]ethoxymethoxymethyl 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 58828393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).