5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H16N4OS — CID 23606292

IUPAC5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-4-12-5-7-13(8-6-12)22-18(23)16-15(20-21-22)14-10(2)9-11(3)19-17(14)24-16/h5-9H,4H2,1-3H3
InChIKeyCNSKKQFSWNIMPH-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.57
Rot. Bonds2

About 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 23606292) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID23606292
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-4-12-5-7-13(8-6-12)22-18(23)16-15(20-21-22)14-10(2)9-11(3)19-17(14)24-16/h5-9H,4H2,1-3H3
InChIKeyCNSKKQFSWNIMPH-UHFFFAOYSA-N
XLogP3.57
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 23606292) is 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCc1ccc(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is CNSKKQFSWNIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-4-12-5-7-13(8-6-12)22-18(23)16-15(20-21-22)14-10(2)9-11(3)19-17(14)24-16/h5-9H,4H2,1-3H3.
What are the key properties of 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 336.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 23606292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).