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

C18H19N3O2S — CID 17017780

IUPAC5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc1
InChIInChI=1S/C18H19N3O2S/c1-3-23-12-6-4-11(5-7-12)16-19-17(22)15-13-8-9-21(2)10-14(13)24-18(15)20-16/h4-7H,3,8-10H2,1-2H3,(H,19,20,22)
InChIKeyQZJUSGCRNXNTAO-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.04
Rot. Bonds3

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

5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 17017780) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID17017780
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc1
InChIInChI=1S/C18H19N3O2S/c1-3-23-12-6-4-11(5-7-12)16-19-17(22)15-13-8-9-21(2)10-14(13)24-18(15)20-16/h4-7H,3,8-10H2,1-2H3,(H,19,20,22)
InChIKeyQZJUSGCRNXNTAO-UHFFFAOYSA-N
XLogP3.04
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 17017780) is 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QZJUSGCRNXNTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-23-12-6-4-11(5-7-12)16-19-17(22)15-13-8-9-21(2)10-14(13)24-18(15)20-16/h4-7H,3,8-10H2,1-2H3,(H,19,20,22).
What are the key properties of 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 341.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 17017780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).