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

C29H22BrN3O6S — CID 98206864

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

(11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 98206864) has the molecular formula C29H22BrN3O6S and a molecular weight of 620.48 g/mol. Its IUPAC name is (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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: (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 98206864
• Molecular Formula: C29H22BrN3O6S
• Molecular Weight: 620.48 g/mol
• Exact Mass: 619.04
• IUPAC Name: (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C29H22BrN3O6S/c1-38-22-10-8-17(14-23(22)39-2)26-19-9-7-16-5-3-4-6-18(16)25(19)31-29-32(26)28(35)24(40-29)13-15-11-20(30)27(34)21(12-15)33(36)37/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13+/t26-/m0/s1
• InChIKey: CGXVQWCUHYQCER-LNXFQTKESA-N
• XLogP: 4.71
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	4.71
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 (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 98206864) is (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 CGXVQWCUHYQCER-LNXFQTKESA-N. The full InChI is InChI=1S/C29H22BrN3O6S/c1-38-22-10-8-17(14-23(22)39-2)26-19-9-7-16-5-3-4-6-18(16)25(19)31-29-32(26)28(35)24(40-29)13-15-11-20(30)27(34)21(12-15)33(36)37/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13+/t26-/m0/s1.

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

(11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 620.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(3,4-dimethoxyphenyl)-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 98206864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).