8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one

C14H12N2OS2 — CID 59017271

IUPAC8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one
SMILESO=C1NN=C2C3C=CC=CC3S(=S)C3=CC=CC1C32
InChIInChI=1S/C14H12N2OS2/c17-14-9-5-3-7-11-12(9)13(15-16-14)8-4-1-2-6-10(8)19(11)18/h1-10,12H,(H,16,17)
InChIKeyJKPGGACNJGYUFC-UHFFFAOYSA-N
MW288.40 g/mol
LogP1.36
Rot. Bonds

About 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one

8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one (PubChem CID 59017271) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one.

Molecular Properties

Compound Name8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one
PubChem CID59017271
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one
SMILESO=C1NN=C2C3C=CC=CC3S(=S)C3=CC=CC1C32
InChIInChI=1S/C14H12N2OS2/c17-14-9-5-3-7-11-12(9)13(15-16-14)8-4-1-2-6-10(8)19(11)18/h1-10,12H,(H,16,17)
InChIKeyJKPGGACNJGYUFC-UHFFFAOYSA-N
XLogP1.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one?
The IUPAC name of 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one (CID 59017271) is 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one.
What is the SMILES notation for 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one?
The canonical SMILES for 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one is O=C1NN=C2C3C=CC=CC3S(=S)C3=CC=CC1C32.
What is the InChIKey of 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one?
The InChIKey is JKPGGACNJGYUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c17-14-9-5-3-7-11-12(9)13(15-16-14)8-4-1-2-6-10(8)19(11)18/h1-10,12H,(H,16,17).
What are the key properties of 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one?
8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one has a molecular weight of 288.40 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanylidene-8λ4-thia-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9,11-pentaen-14-one is sourced from PubChem (CID 59017271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).