5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one

C14H9N3OS — CID 125477911

IUPAC5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one
SMILESO=C1C=C2C=NC3=C(C=CC(=S)C3)n3cnc(c32)C1
InChIInChI=1S/C14H9N3OS/c18-9-3-8-6-15-11-5-10(19)1-2-13(11)17-7-16-12(4-9)14(8)17/h1-3,6-7H,4-5H2
InChIKeyIMPSNXQMGXBGIN-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.97
Rot. Bonds

About 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one

5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one (PubChem CID 125477911) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one.

Molecular Properties

Compound Name5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one
PubChem CID125477911
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one
SMILESO=C1C=C2C=NC3=C(C=CC(=S)C3)n3cnc(c32)C1
InChIInChI=1S/C14H9N3OS/c18-9-3-8-6-15-11-5-10(19)1-2-13(11)17-7-16-12(4-9)14(8)17/h1-3,6-7H,4-5H2
InChIKeyIMPSNXQMGXBGIN-UHFFFAOYSA-N
XLogP1.97
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one with MolForge

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Related Compounds

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CID 67923144
2-[3-(4,5-Dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 144710548

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one?
The IUPAC name of 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one (CID 125477911) is 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one.
What is the SMILES notation for 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one?
The canonical SMILES for 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one is O=C1C=C2C=NC3=C(C=CC(=S)C3)n3cnc(c32)C1.
What is the InChIKey of 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one?
The InChIKey is IMPSNXQMGXBGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c18-9-3-8-6-15-11-5-10(19)1-2-13(11)17-7-16-12(4-9)14(8)17/h1-3,6-7H,4-5H2.
What are the key properties of 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one?
5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one has a molecular weight of 267.31 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one is sourced from PubChem (CID 125477911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).