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

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

11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3465455) has the molecular formula C24H24IN3O3S and a molecular weight of 561.45 g/mol. Its IUPAC name is 11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-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-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID	3465455
Molecular Formula	C24H24IN3O3S
Molecular Weight	561.45 g/mol
Exact Mass	561.06
IUPAC Name	11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILES	CCOc1cc(C2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc(I)c1O
InChI	InChI=1S/C24H24IN3O3S/c1-2-31-18-11-15(10-17(25)21(18)29)22-26-23(30)20-16-8-9-28(12-14-6-4-3-5-7-14)13-19(16)32-24(20)27-22/h3-7,10-11,22,27,29H,2,8-9,12-13H2,1H3,(H,26,30)
InChIKey	ZZBIKJGJJNREBG-UHFFFAOYSA-N
XLogP	4.87
TPSA	73.83 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-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-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3465455) is 11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-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-(3-ethoxy-4-hydroxy-5-iodophenyl)-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-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1cc(C2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc(I)c1O.

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

The InChIKey is ZZBIKJGJJNREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN3O3S/c1-2-31-18-11-15(10-17(25)21(18)29)22-26-23(30)20-16-8-9-28(12-14-6-4-3-5-7-14)13-19(16)32-24(20)27-22/h3-7,10-11,22,27,29H,2,8-9,12-13H2,1H3,(H,26,30).

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

11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 561.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3465455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).