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

C25H25N3O3S — CID 3736632

IUPAC[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C25H25N3O3S/c1-15(2)28-12-11-19-20(14-28)32-24-21(19)23(29)26-22(27-24)17-9-6-10-18(13-17)31-25(30)16-7-4-3-5-8-16/h3-10,13,15,22,27H,11-12,14H2,1-2H3,(H,26,29)
InChIKeyKLHBHCSLZHQWMC-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.59
Rot. Bonds4

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

[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate (PubChem CID 3736632) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [3-(3-oxo-11-propan-2-yl-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[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate
PubChem CID3736632
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C25H25N3O3S/c1-15(2)28-12-11-19-20(14-28)32-24-21(19)23(29)26-22(27-24)17-9-6-10-18(13-17)31-25(30)16-7-4-3-5-8-16/h3-10,13,15,22,27H,11-12,14H2,1-2H3,(H,26,29)
InChIKeyKLHBHCSLZHQWMC-UHFFFAOYSA-N
XLogP4.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.59
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 [3-(3-oxo-11-propan-2-yl-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 [3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate (CID 3736632) is [3-(3-oxo-11-propan-2-yl-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 [3-(3-oxo-11-propan-2-yl-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 [3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate is CC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1.
What is the InChIKey of [3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate?
The InChIKey is KLHBHCSLZHQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15(2)28-12-11-19-20(14-28)32-24-21(19)23(29)26-22(27-24)17-9-6-10-18(13-17)31-25(30)16-7-4-3-5-8-16/h3-10,13,15,22,27H,11-12,14H2,1-2H3,(H,26,29).
What are the key properties of [3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate?
[3-(3-oxo-11-propan-2-yl-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 447.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxo-11-propan-2-yl-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 3736632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).