2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one

C15H15N3O3S — CID 135713156

IUPAC2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one
SMILESO=C1Nc2c3c(nn2S(=O)(=O)c2ccccc21)CCCCC3
InChIInChI=1S/C15H15N3O3S/c19-15-11-7-4-5-9-13(11)22(20,21)18-14(16-15)10-6-2-1-3-8-12(10)17-18/h4-5,7,9H,1-3,6,8H2,(H,16,19)
InChIKeyQBKCBSOFHJCSPQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.95
Rot. Bonds

About 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one

2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one (PubChem CID 135713156) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one.

Molecular Properties

Compound Name2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one
PubChem CID135713156
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one
SMILESO=C1Nc2c3c(nn2S(=O)(=O)c2ccccc21)CCCCC3
InChIInChI=1S/C15H15N3O3S/c19-15-11-7-4-5-9-13(11)22(20,21)18-14(16-15)10-6-2-1-3-8-12(10)17-18/h4-5,7,9H,1-3,6,8H2,(H,16,19)
InChIKeyQBKCBSOFHJCSPQ-UHFFFAOYSA-N
XLogP1.95
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one?
The IUPAC name of 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one (CID 135713156) is 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one.
What is the SMILES notation for 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one?
The canonical SMILES for 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one is O=C1Nc2c3c(nn2S(=O)(=O)c2ccccc21)CCCCC3.
What is the InChIKey of 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one?
The InChIKey is QBKCBSOFHJCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-15-11-7-4-5-9-13(11)22(20,21)18-14(16-15)10-6-2-1-3-8-12(10)17-18/h4-5,7,9H,1-3,6,8H2,(H,16,19).
What are the key properties of 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one?
2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one has a molecular weight of 317.37 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-2λ6-thia-1,10,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-3,5,7,11,18-pentaen-9-one is sourced from PubChem (CID 135713156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).