[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] benzoate

C24H23N3O4S — CID 5156905

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] benzoate
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyRNXGKDMTHSZFKJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.82
Rot. Bonds4

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] benzoate

[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] benzoate (PubChem CID 5156905) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 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] benzoate.

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] benzoate
PubChem CID5156905
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
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] benzoate
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyRNXGKDMTHSZFKJ-UHFFFAOYSA-N
XLogP3.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.82
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-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] benzoate?
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] benzoate (CID 5156905) 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] benzoate.
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] benzoate?
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] benzoate is COc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1.
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] benzoate?
The InChIKey is RNXGKDMTHSZFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26H,10-11,13H2,1-2H3,(H,25,28).
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] benzoate?
[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] benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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] benzoate is sourced from PubChem (CID 5156905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).