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

C29H23N3O5S — CID 23916727

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

11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23916727) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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: 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23916727
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(C2C3=C(N=c4sc(=Cc5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C29H23N3O5S/c1-36-23-13-11-19(16-24(23)37-2)27-22-12-10-18-7-3-4-9-21(18)26(22)30-29-31(27)28(33)25(38-29)15-17-6-5-8-20(14-17)32(34)35/h3-9,11,13-16,27H,10,12H2,1-2H3
• InChIKey: VWUTUMQIAABTCQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.24
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 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23916727) is 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(C2C3=C(N=c4sc(=Cc5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 VWUTUMQIAABTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-36-23-13-11-19(16-24(23)37-2)27-22-12-10-18-7-3-4-9-21(18)26(22)30-29-31(27)28(33)25(38-29)15-17-6-5-8-20(14-17)32(34)35/h3-9,11,13-16,27H,10,12H2,1-2H3.

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

11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 525.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-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 23916727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).