15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C15H13N3OS — CID 153469253

IUPAC15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILES[2H]C([2H])([2H])C1([2H])NC(=O)c2sc3ccc4ncccc4c3c2NC1([2H])[2H]
InChIInChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/i1D3,7D2,8D
InChIKeyBKMFUDJYEMHEKH-ZQLKWRTGSA-N
MW289.39 g/mol
LogP2.99
Rot. Bonds1

About 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 153469253) has the molecular formula C15H13N3OS and a molecular weight of 289.39 g/mol. Its IUPAC name is 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID153469253
Molecular FormulaC15H13N3OS
Molecular Weight289.39 g/mol
Exact Mass289.12
IUPAC Name15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILES[2H]C([2H])([2H])C1([2H])NC(=O)c2sc3ccc4ncccc4c3c2NC1([2H])[2H]
InChIInChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/i1D3,7D2,8D
InChIKeyBKMFUDJYEMHEKH-ZQLKWRTGSA-N
XLogP2.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 153469253) is 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is [2H]C([2H])([2H])C1([2H])NC(=O)c2sc3ccc4ncccc4c3c2NC1([2H])[2H].
What is the InChIKey of 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is BKMFUDJYEMHEKH-ZQLKWRTGSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/i1D3,7D2,8D.
What are the key properties of 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 289.39 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,16-trideuterio-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 153469253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).