11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C26H30N4OS — CID 3833857

About 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3833857) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 3833857
• Molecular Formula: C26H30N4OS
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.21
• IUPAC Name: 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CCN(CC)c1ccc(C2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1
• InChI: InChI=1S/C26H30N4OS/c1-3-30(4-2)20-12-10-19(11-13-20)24-27-25(31)23-21-14-15-29(16-18-8-6-5-7-9-18)17-22(21)32-26(23)28-24/h5-13,24,28H,3-4,14-17H2,1-2H3,(H,27,31)
• InChIKey: TWKNAOBWHJRTBP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3833857) is 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN(CC)c1ccc(C2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1.

What is the InChIKey of 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is TWKNAOBWHJRTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-3-30(4-2)20-12-10-19(11-13-20)24-27-25(31)23-21-14-15-29(16-18-8-6-5-7-9-18)17-22(21)32-26(23)28-24/h5-13,24,28H,3-4,14-17H2,1-2H3,(H,27,31).

What are the key properties of 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 446.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-5-[4-(diethylamino)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3833857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).