ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C19H20N4O7S — CID 3737815

About ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3737815) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 3737815
• Molecular Formula: C19H20N4O7S
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.11
• IUPAC Name: ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(O)c(OC)c2[N+](=O)[O-])N3)C1
• InChI: InChI=1S/C19H20N4O7S/c1-3-30-19(26)22-7-6-9-12(8-22)31-18-13(9)17(25)20-16(21-18)10-4-5-11(24)15(29-2)14(10)23(27)28/h4-5,16,21,24H,3,6-8H2,1-2H3,(H,20,25)
• InChIKey: NWNJBZWPUTZAES-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 143.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3737815) is ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccc(O)c(OC)c2[N+](=O)[O-])N3)C1.

What is the InChIKey of ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is NWNJBZWPUTZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-3-30-19(26)22-7-6-9-12(8-22)31-18-13(9)17(25)20-16(21-18)10-4-5-11(24)15(29-2)14(10)23(27)28/h4-5,16,21,24H,3,6-8H2,1-2H3,(H,20,25).

What are the key properties of ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3737815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).