5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H18ClN3O2S — CID 91632481

IUPAC5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(CSCc1ccccc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C20H18ClN3O2S/c21-15-6-7-18-22-17-8-9-23(11-16(17)20(26)24(18)10-15)19(25)13-27-12-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyVETKLZRAIOMEIF-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.17
Rot. Bonds4

About 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632481) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632481
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(CSCc1ccccc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C20H18ClN3O2S/c21-15-6-7-18-22-17-8-9-23(11-16(17)20(26)24(18)10-15)19(25)13-27-12-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyVETKLZRAIOMEIF-UHFFFAOYSA-N
XLogP3.17
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632481) is 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(CSCc1ccccc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1.
What is the InChIKey of 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is VETKLZRAIOMEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-6-7-18-22-17-8-9-23(11-16(17)20(26)24(18)10-15)19(25)13-27-12-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2.
What are the key properties of 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 399.90 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylacetyl)-13-chloro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).