7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

C22H20N4O6S2 — CID 40927024

About 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate

7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (PubChem CID 40927024) has the molecular formula C22H20N4O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
• PubChem CID: 40927024
• Molecular Formula: C22H20N4O6S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.08
• IUPAC Name: 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2[N+](=O)[O-])S1
• InChI: InChI=1S/C22H20N4O6S2/c1-4-32-20(27)18-14(2)24(15-10-6-5-7-11-15)22(33-18)25(23-19(34-22)21(28)31-3)16-12-8-9-13-17(16)26(29)30/h5-13H,4H2,1-3H3/t22-/m0/s1
• InChIKey: ICBYBZNBEBFEMA-QFIPXVFZSA-N
• XLogP: 4.29
• TPSA: 114.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.29
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 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The IUPAC name of 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate (CID 40927024) is 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate.

What is the SMILES notation for 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The canonical SMILES for 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2[N+](=O)[O-])S1.

What is the InChIKey of 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

The InChIKey is ICBYBZNBEBFEMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N4O6S2/c1-4-32-20(27)18-14(2)24(15-10-6-5-7-11-15)22(33-18)25(23-19(34-22)21(28)31-3)16-12-8-9-13-17(16)26(29)30/h5-13H,4H2,1-3H3/t22-/m0/s1.

What are the key properties of 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate?

7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-ethyl 2-O-methyl (5S)-8-methyl-4-(2-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate is sourced from PubChem (CID 40927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).