4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C27H25N3O6S2 — CID 2445188

About 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 2445188) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
• PubChem CID: 2445188
• Molecular Formula: C27H25N3O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.12
• IUPAC Name: 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
• SMILES: COc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3sc4c(c3c2=O)CCCCC4)cc1
• InChI: InChI=1S/C27H25N3O6S2/c1-34-20-9-7-18(8-10-20)29-26(31)23-21-5-3-2-4-6-22(21)38-25(23)28-27(29)37-14-17-12-19(30(32)33)11-16-13-35-15-36-24(16)17/h7-12H,2-6,13-15H2,1H3
• InChIKey: RESPRUBDPXIMLA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 105.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?

The IUPAC name of 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 2445188) is 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc3sc4c(c3c2=O)CCCCC4)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?

The InChIKey is RESPRUBDPXIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-34-20-9-7-18(8-10-20)29-26(31)23-21-5-3-2-4-6-22(21)38-25(23)28-27(29)37-14-17-12-19(30(32)33)11-16-13-35-15-36-24(16)17/h7-12H,2-6,13-15H2,1H3.

What are the key properties of 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?

4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 551.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2445188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).