18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one

C15H18N2OS — CID 623689

IUPAC18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIInChI=1S/C15H18N2OS/c18-15-13-10-6-3-4-7-11(10)19-14(13)16-12-8-2-1-5-9-17(12)15/h1-9H2
InChIKeyNNKREBHGPQQYOG-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.06
Rot. Bonds

About 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one

18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one (PubChem CID 623689) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one.

Molecular Properties

Compound Name18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one
PubChem CID623689
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIInChI=1S/C15H18N2OS/c18-15-13-10-6-3-4-7-11(10)19-14(13)16-12-8-2-1-5-9-17(12)15/h1-9H2
InChIKeyNNKREBHGPQQYOG-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one?
The IUPAC name of 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one (CID 623689) is 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one.
What is the SMILES notation for 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one?
The canonical SMILES for 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one is O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3.
What is the InChIKey of 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one?
The InChIKey is NNKREBHGPQQYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c18-15-13-10-6-3-4-7-11(10)19-14(13)16-12-8-2-1-5-9-17(12)15/h1-9H2.
What are the key properties of 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one?
18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one has a molecular weight of 274.39 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-10-one is sourced from PubChem (CID 623689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).