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

C29H23N3O4S — CID 23832564

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

14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23832564) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23832564
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: 14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(C=c2sc3n(c2=O)C(c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H23N3O4S/c1-17-7-10-20(11-8-17)27-22-13-12-19-5-3-4-6-21(19)26(22)30-29-31(27)28(33)25(37-29)16-18-9-14-24(36-2)23(15-18)32(34)35/h3-11,14-16,27H,12-13H2,1-2H3
• InChIKey: MLKOYZHWERJIQK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23832564) is 14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(C=c2sc3n(c2=O)C(c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1[N+](=O)[O-].

What is the InChIKey of 14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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 MLKOYZHWERJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-17-7-10-20(11-8-17)27-22-13-12-19-5-3-4-6-21(19)26(22)30-29-31(27)28(33)25(37-29)16-18-9-14-24(36-2)23(15-18)32(34)35/h3-11,14-16,27H,12-13H2,1-2H3.

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

14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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 509.59 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-methoxy-3-nitrophenyl)methylidene]-11-(4-methylphenyl)-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 23832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).