[2-methoxy-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] 4-methoxybenzoate

C25H25N3O5S — CID 3692744

IUPAC[2-methoxy-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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1
InChIInChI=1S/C25H25N3O5S/c1-28-11-10-17-20(13-28)34-24-21(17)23(29)26-22(27-24)15-6-9-18(19(12-15)32-3)33-25(30)14-4-7-16(31-2)8-5-14/h4-9,12,22,27H,10-11,13H2,1-3H3,(H,26,29)
InChIKeyWODSAWJZCKLHCI-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.83
Rot. Bonds5

About [2-methoxy-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] 4-methoxybenzoate

[2-methoxy-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] 4-methoxybenzoate (PubChem CID 3692744) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is [2-methoxy-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] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-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] 4-methoxybenzoate
PubChem CID3692744
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name[2-methoxy-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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1
InChIInChI=1S/C25H25N3O5S/c1-28-11-10-17-20(13-28)34-24-21(17)23(29)26-22(27-24)15-6-9-18(19(12-15)32-3)33-25(30)14-4-7-16(31-2)8-5-14/h4-9,12,22,27H,10-11,13H2,1-3H3,(H,26,29)
InChIKeyWODSAWJZCKLHCI-UHFFFAOYSA-N
XLogP3.83
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-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] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-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] 4-methoxybenzoate?
The IUPAC name of [2-methoxy-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] 4-methoxybenzoate (CID 3692744) is [2-methoxy-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] 4-methoxybenzoate.
What is the SMILES notation for [2-methoxy-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] 4-methoxybenzoate?
The canonical SMILES for [2-methoxy-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] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-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] 4-methoxybenzoate?
The InChIKey is WODSAWJZCKLHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-28-11-10-17-20(13-28)34-24-21(17)23(29)26-22(27-24)15-6-9-18(19(12-15)32-3)33-25(30)14-4-7-16(31-2)8-5-14/h4-9,12,22,27H,10-11,13H2,1-3H3,(H,26,29).
What are the key properties of [2-methoxy-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] 4-methoxybenzoate?
[2-methoxy-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] 4-methoxybenzoate has a molecular weight of 479.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-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] 4-methoxybenzoate is sourced from PubChem (CID 3692744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).