14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H25N3O5S — CID 23832502

About 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23832502) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23832502
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H25N3O5S/c1-3-38-25-15-8-18(16-24(25)33(35)36)17-26-29(34)32-28(20-9-12-21(37-2)13-10-20)23-14-11-19-6-4-5-7-22(19)27(23)31-30(32)39-26/h4-10,12-13,15-17,28H,3,11,14H2,1-2H3
• InChIKey: KXGSSJJBLIIDKZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23832502) is 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-].

What is the InChIKey of 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is KXGSSJJBLIIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-3-38-25-15-8-18(16-24(25)33(35)36)17-26-29(34)32-28(20-9-12-21(37-2)13-10-20)23-14-11-19-6-4-5-7-22(19)27(23)31-30(32)39-26/h4-10,12-13,15-17,28H,3,11,14H2,1-2H3.

What are the key properties of 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 539.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-ethoxy-3-nitrophenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 23832502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).