[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate

C25H24ClN3O4S — CID 3398143

IUPAC[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-3-32-19-12-14(8-9-18(19)33-25(31)15-6-4-5-7-17(15)26)22-27-23(30)21-16-10-11-29(2)13-20(16)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyXJIORAVYJZUKIU-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.86
Rot. Bonds5

About [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate

[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate (PubChem CID 3398143) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
PubChem CID3398143
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-3-32-19-12-14(8-9-18(19)33-25(31)15-6-4-5-7-17(15)26)22-27-23(30)21-16-10-11-29(2)13-20(16)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyXJIORAVYJZUKIU-UHFFFAOYSA-N
XLogP4.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate (CID 3398143) is [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate is CCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The InChIKey is XJIORAVYJZUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-3-32-19-12-14(8-9-18(19)33-25(31)15-6-4-5-7-17(15)26)22-27-23(30)21-16-10-11-29(2)13-20(16)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30).
What are the key properties of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate has a molecular weight of 498.00 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3398143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).