5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H25N3O2S — CID 56698558

IUPAC5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cc(C(C)(C)C)ccc2O)N3)C1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)11-5-6-14(24)13(9-11)17-21-18(25)16-12-7-8-23(4)10-15(12)26-19(16)22-17/h5-6,9,17,22,24H,7-8,10H2,1-4H3,(H,21,25)
InChIKeyRYAJSCULNAHCRR-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.59
Rot. Bonds1

About 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 56698558) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID56698558
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cc(C(C)(C)C)ccc2O)N3)C1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)11-5-6-14(24)13(9-11)17-21-18(25)16-12-7-8-23(4)10-15(12)26-19(16)22-17/h5-6,9,17,22,24H,7-8,10H2,1-4H3,(H,21,25)
InChIKeyRYAJSCULNAHCRR-UHFFFAOYSA-N
XLogP3.59
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 56698558) is 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2cc(C(C)(C)C)ccc2O)N3)C1.
What is the InChIKey of 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is RYAJSCULNAHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)11-5-6-14(24)13(9-11)17-21-18(25)16-12-7-8-23(4)10-15(12)26-19(16)22-17/h5-6,9,17,22,24H,7-8,10H2,1-4H3,(H,21,25).
What are the key properties of 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 371.51 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 56698558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).