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

C17H19N3O3S — CID 3122098

IUPAC5-(2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H19N3O3S/c1-20-7-6-9-12(8-20)24-17-13(9)16(22)18-15(19-17)10-4-3-5-11(23-2)14(10)21/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22)
InChIKeyPUTSJLCZEYTBCK-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds2

About 5-(2-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3122098) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3122098
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-(2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H19N3O3S/c1-20-7-6-9-12(8-20)24-17-13(9)16(22)18-15(19-17)10-4-3-5-11(23-2)14(10)21/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22)
InChIKeyPUTSJLCZEYTBCK-UHFFFAOYSA-N
XLogP2.30
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-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-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3122098) is 5-(2-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O.
What is the InChIKey of 5-(2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is PUTSJLCZEYTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-20-7-6-9-12(8-20)24-17-13(9)16(22)18-15(19-17)10-4-3-5-11(23-2)14(10)21/h3-5,15,19,21H,6-8H2,1-2H3,(H,18,22).
What are the key properties of 5-(2-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-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 345.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methoxyphenyl)-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 3122098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).