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

C31H20ClN3O4S — CID 124531137

About (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531137) has the molecular formula C31H20ClN3O4S and a molecular weight of 566.04 g/mol. Its IUPAC name is (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531137
• Molecular Formula: C31H20ClN3O4S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.09
• IUPAC Name: (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C\c2ccc(-c3cccc(Cl)c3)o2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C31H20ClN3O4S/c32-21-8-3-6-19(15-21)26-14-12-23(39-26)17-27-30(36)34-29(20-7-4-9-22(16-20)35(37)38)25-13-11-18-5-1-2-10-24(18)28(25)33-31(34)40-27/h1-10,12,14-17,29H,11,13H2/b27-17+/t29-/m0/s1
• InChIKey: HZVZUAIJWPHBFX-HRIDGTDGSA-N
• XLogP: 6.14
• TPSA: 90.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	6.14
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 (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531137) is (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2ccc(-c3cccc(Cl)c3)o2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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 HZVZUAIJWPHBFX-HRIDGTDGSA-N. The full InChI is InChI=1S/C31H20ClN3O4S/c32-21-8-3-6-19(15-21)26-14-12-23(39-26)17-27-30(36)34-29(20-7-4-9-22(16-20)35(37)38)25-13-11-18-5-1-2-10-24(18)28(25)33-31(34)40-27/h1-10,12,14-17,29H,11,13H2/b27-17+/t29-/m0/s1.

What are the key properties of (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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 566.04 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-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 124531137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).