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

C30H21N3O4S — CID 23774661

About 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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 23774661) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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: 23774661
• Molecular Formula: C30H21N3O4S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.13
• IUPAC Name: 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: C#CCOc1ccc(C=c2sc3n(c2=O)C(c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1
• InChI: InChI=1S/C30H21N3O4S/c1-2-16-37-23-13-10-19(11-14-23)17-26-29(34)32-28(21-7-5-8-22(18-21)33(35)36)25-15-12-20-6-3-4-9-24(20)27(25)31-30(32)38-26/h1,3-11,13-14,17-18,28H,12,15-16H2
• InChIKey: VECMZUJRODHKTL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23774661) is 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C#CCOc1ccc(C=c2sc3n(c2=O)C(c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1.

What is the InChIKey of 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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 VECMZUJRODHKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-2-16-37-23-13-10-19(11-14-23)17-26-29(34)32-28(21-7-5-8-22(18-21)33(35)36)25-15-12-20-6-3-4-9-24(20)27(25)31-30(32)38-26/h1,3-11,13-14,17-18,28H,12,15-16H2.

What are the key properties of 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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 519.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)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 23774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).