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]ethoxymethyl 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 58828387

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]ethoxymethyl 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(OOCCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C40H30N6O5S2/c1-5-26-17-30-37(52-26)34(28-13-9-7-11-24(28)3)41-19-32-36(43-21-45(30)32)40(47)49-23-48-15-16-50-51-39-33-20-42-35(29-14-10-8-12-25(29)4)38-31(46(33)22-44-39)18-27(6-2)53-38/h1-2,7-14,17-18,21-22H,15-16,19-20,23H2,3-4H3
InChIKeyBZHTZYFRQZQZCM-UHFFFAOYSA-N
MW738.85 g/mol
LogP6.60
Rot. Bonds10

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]ethoxymethyl 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]ethoxymethyl 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 58828387) has the molecular formula C40H30N6O5S2 and a molecular weight of 738.85 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]ethoxymethyl 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]ethoxymethyl 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 CID58828387
Molecular FormulaC40H30N6O5S2
Molecular Weight738.85 g/mol
Exact Mass738.17
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]ethoxymethyl 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(OOCCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C40H30N6O5S2/c1-5-26-17-30-37(52-26)34(28-13-9-7-11-24(28)3)41-19-32-36(43-21-45(30)32)40(47)49-23-48-15-16-50-51-39-33-20-42-35(29-14-10-8-12-25(29)4)38-31(46(33)22-44-39)18-27(6-2)53-38/h1-2,7-14,17-18,21-22H,15-16,19-20,23H2,3-4H3
InChIKeyBZHTZYFRQZQZCM-UHFFFAOYSA-N
XLogP6.60
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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]ethoxymethyl 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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Related Compounds

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CID 58828388
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CID 58828391
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CID 58828393

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]ethoxymethyl 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]ethoxymethyl 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 58828387) 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]ethoxymethyl 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]ethoxymethyl 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]ethoxymethyl 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(OOCCOCOC(=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]ethoxymethyl 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 BZHTZYFRQZQZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O5S2/c1-5-26-17-30-37(52-26)34(28-13-9-7-11-24(28)3)41-19-32-36(43-21-45(30)32)40(47)49-23-48-15-16-50-51-39-33-20-42-35(29-14-10-8-12-25(29)4)38-31(46(33)22-44-39)18-27(6-2)53-38/h1-2,7-14,17-18,21-22H,15-16,19-20,23H2,3-4H3.
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]ethoxymethyl 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]ethoxymethyl 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 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 13 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]ethoxymethyl 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 58828387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).