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

C37H31N3O6S — CID 124597168

About (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597168) has the molecular formula C37H31N3O6S and a molecular weight of 645.74 g/mol. Its IUPAC name is (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597168
• Molecular Formula: C37H31N3O6S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.19
• IUPAC Name: (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C37H31N3O6S/c1-3-45-32-20-24(14-19-31(32)46-22-23-12-16-26(17-13-23)40(42)43)21-33-36(41)39-35(28-10-6-7-11-30(28)44-2)29-18-15-25-8-4-5-9-27(25)34(29)38-37(39)47-33/h4-14,16-17,19-21,35H,3,15,18,22H2,1-2H3/b33-21+/t35-/m1/s1
• InChIKey: FSURKSBNEWNAGW-BPOMCQNBSA-N
• XLogP: 6.21
• TPSA: 105.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597168) is (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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 FSURKSBNEWNAGW-BPOMCQNBSA-N. The full InChI is InChI=1S/C37H31N3O6S/c1-3-45-32-20-24(14-19-31(32)46-22-23-12-16-26(17-13-23)40(42)43)21-33-36(41)39-35(28-10-6-7-11-30(28)44-2)29-18-15-25-8-4-5-9-27(25)34(29)38-37(39)47-33/h4-14,16-17,19-21,35H,3,15,18,22H2,1-2H3/b33-21+/t35-/m1/s1.

What are the key properties of (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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 645.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(2-methoxyphenyl)-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 124597168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).