diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C18H20N4O6S2 — CID 92669960

About diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 92669960) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
• PubChem CID: 92669960
• Molecular Formula: C18H20N4O6S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.08
• IUPAC Name: diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
• SMILES: CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2C
• InChI: InChI=1S/C18H20N4O6S2/c1-5-27-16(23)14-11(3)20(4)18(29-14)21(19-15(30-18)17(24)28-6-2)12-8-7-9-13(10-12)22(25)26/h7-10H,5-6H2,1-4H3/t18-/m1/s1
• InChIKey: BHXHUKDPWLYIHU-GOSISDBHSA-N
• XLogP: 3.11
• TPSA: 114.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The IUPAC name of diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 92669960) is diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

What is the SMILES notation for diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The canonical SMILES for diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(=O)OCC)=C(C)N2C.

What is the InChIKey of diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The InChIKey is BHXHUKDPWLYIHU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-5-27-16(23)14-11(3)20(4)18(29-14)21(19-15(30-18)17(24)28-6-2)12-8-7-9-13(10-12)22(25)26/h7-10H,5-6H2,1-4H3/t18-/m1/s1.

What are the key properties of diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 92669960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).