[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] benzoate

C23H21N3O3S — CID 3489720

IUPAC[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] benzoate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4)cc2)N3)C1
InChIInChI=1S/C23H21N3O3S/c1-26-12-11-17-18(13-26)30-22-19(17)21(27)24-20(25-22)14-7-9-16(10-8-14)29-23(28)15-5-3-2-4-6-15/h2-10,20,25H,11-13H2,1H3,(H,24,27)
InChIKeyXIXPDNXVGNKHLQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.81
Rot. Bonds3

About [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] benzoate

[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] benzoate (PubChem CID 3489720) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [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] benzoate.

Molecular Properties

Compound Name[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] benzoate
PubChem CID3489720
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[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] benzoate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4)cc2)N3)C1
InChIInChI=1S/C23H21N3O3S/c1-26-12-11-17-18(13-26)30-22-19(17)21(27)24-20(25-22)14-7-9-16(10-8-14)29-23(28)15-5-3-2-4-6-15/h2-10,20,25H,11-13H2,1H3,(H,24,27)
InChIKeyXIXPDNXVGNKHLQ-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [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] benzoate?
The IUPAC name of [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] benzoate (CID 3489720) is [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] benzoate.
What is the SMILES notation for [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] benzoate?
The canonical SMILES for [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] benzoate is CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4)cc2)N3)C1.
What is the InChIKey of [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] benzoate?
The InChIKey is XIXPDNXVGNKHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-26-12-11-17-18(13-26)30-22-19(17)21(27)24-20(25-22)14-7-9-16(10-8-14)29-23(28)15-5-3-2-4-6-15/h2-10,20,25H,11-13H2,1H3,(H,24,27).
What are the key properties of [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] benzoate?
[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] benzoate has a molecular weight of 419.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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] benzoate is sourced from PubChem (CID 3489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).