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

C17H19N3O2S — CID 2866671

IUPAC5-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H19N3O2S/c1-9-4-3-5-11(14(9)21)15-18-16(22)13-10-6-7-20(2)8-12(10)23-17(13)19-15/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22)
InChIKeyGLDBKXQJVBLMMN-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.60
Rot. Bonds1

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

5-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 2866671) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID2866671
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H19N3O2S/c1-9-4-3-5-11(14(9)21)15-18-16(22)13-10-6-7-20(2)8-12(10)23-17(13)19-15/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22)
InChIKeyGLDBKXQJVBLMMN-UHFFFAOYSA-N
XLogP2.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 2866671) is 5-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O.
What is the InChIKey of 5-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is GLDBKXQJVBLMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-9-4-3-5-11(14(9)21)15-18-16(22)13-10-6-7-20(2)8-12(10)23-17(13)19-15/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22).
What are the key properties of 5-(2-hydroxy-3-methylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(2-hydroxy-3-methylphenyl)-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 329.43 g/mol, XLogP of 2.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methylphenyl)-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 2866671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).