11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H20N4O2S2 — CID 22423990

IUPAC11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4cccnc4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H20N4O2S2/c1-15(28)26-11-9-18-19(13-26)31-21-20(18)22(29)27(17-7-3-2-4-8-17)23(25-21)30-14-16-6-5-10-24-12-16/h2-8,10,12H,9,11,13-14H2,1H3
InChIKeyWVSSPNAGRYNCSJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.04
Rot. Bonds4

About 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22423990) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22423990
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4cccnc4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H20N4O2S2/c1-15(28)26-11-9-18-19(13-26)31-21-20(18)22(29)27(17-7-3-2-4-8-17)23(25-21)30-14-16-6-5-10-24-12-16/h2-8,10,12H,9,11,13-14H2,1H3
InChIKeyWVSSPNAGRYNCSJ-UHFFFAOYSA-N
XLogP4.04
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22423990) is 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(=O)N1CCc2c(sc3nc(SCc4cccnc4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is WVSSPNAGRYNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-15(28)26-11-9-18-19(13-26)31-21-20(18)22(29)27(17-7-3-2-4-8-17)23(25-21)30-14-16-6-5-10-24-12-16/h2-8,10,12H,9,11,13-14H2,1H3.
What are the key properties of 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 448.57 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22423990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).