(11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C26H19N3O5S2 — CID 124581240

About (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124581240) has the molecular formula C26H19N3O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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: (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124581240
• Molecular Formula: C26H19N3O5S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.08
• IUPAC Name: (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C26H19N3O5S2/c1-34-19-12-14(11-18(24(19)30)29(32)33)13-21-25(31)28-23(20-7-4-10-35-20)17-9-8-15-5-2-3-6-16(15)22(17)27-26(28)36-21/h2-7,10-13,23,30H,8-9H2,1H3/b21-13+/t23-/m1/s1
• InChIKey: DYOBHMPSMBIRPW-FJWZAKCXSA-N
• XLogP: 4.00
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124581240) is (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O.

What is the InChIKey of (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 DYOBHMPSMBIRPW-FJWZAKCXSA-N. The full InChI is InChI=1S/C26H19N3O5S2/c1-34-19-12-14(11-18(24(19)30)29(32)33)13-21-25(31)28-23(20-7-4-10-35-20)17-9-8-15-5-2-3-6-16(15)22(17)27-26(28)36-21/h2-7,10-13,23,30H,8-9H2,1H3/b21-13+/t23-/m1/s1.

What are the key properties of (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 517.59 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-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 124581240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).