5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C26H23N3OS2 — CID 50769953

IUPAC5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(Cn2c(SCc3cccc(C)c3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C26H23N3OS2/c1-3-18-9-11-19(12-10-18)15-29-25(30)23-22(21-8-5-13-27-24(21)32-23)28-26(29)31-16-20-7-4-6-17(2)14-20/h4-14H,3,15-16H2,1-2H3
InChIKeyKOINNHDXKXAPHR-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.22
Rot. Bonds6

About 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50769953) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID50769953
Molecular FormulaC26H23N3OS2
Molecular Weight457.62 g/mol
Exact Mass457.13
IUPAC Name5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(Cn2c(SCc3cccc(C)c3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C26H23N3OS2/c1-3-18-9-11-19(12-10-18)15-29-25(30)23-22(21-8-5-13-27-24(21)32-23)28-26(29)31-16-20-7-4-6-17(2)14-20/h4-14H,3,15-16H2,1-2H3
InChIKeyKOINNHDXKXAPHR-UHFFFAOYSA-N
XLogP6.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50769953) is 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[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)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCc1ccc(Cn2c(SCc3cccc(C)c3)nc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is KOINNHDXKXAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-3-18-9-11-19(12-10-18)15-29-25(30)23-22(21-8-5-13-27-24(21)32-23)28-26(29)31-16-20-7-4-6-17(2)14-20/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 457.62 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50769953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).