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

C18H16N4OS — CID 11681575

IUPAC5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-3-11-4-6-12(7-5-11)22-10-21-15-14-13(19-2)8-9-20-17(14)24-16(15)18(22)23/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyVQAOBNKKATVAHJ-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.60
Rot. Bonds3

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

5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11681575) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11681575
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIInChI=1S/C18H16N4OS/c1-3-11-4-6-12(7-5-11)22-10-21-15-14-13(19-2)8-9-20-17(14)24-16(15)18(22)23/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyVQAOBNKKATVAHJ-UHFFFAOYSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11681575) is 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VQAOBNKKATVAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-11-4-6-12(7-5-11)22-10-21-15-14-13(19-2)8-9-20-17(14)24-16(15)18(22)23/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 336.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11681575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).