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

C36H29FN2O3S — CID 124531230

About (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531230) has the molecular formula C36H29FN2O3S and a molecular weight of 588.70 g/mol. Its IUPAC name is (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531230
• Molecular Formula: C36H29FN2O3S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.19
• IUPAC Name: (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H29FN2O3S/c1-2-41-31-20-24(12-19-30(31)42-22-23-8-4-3-5-9-23)21-32-35(40)39-34(26-13-16-27(37)17-14-26)29-18-15-25-10-6-7-11-28(25)33(29)38-36(39)43-32/h3-14,16-17,19-21,34H,2,15,18,22H2,1H3/b32-21+/t34-/m0/s1
• InChIKey: CIUUIBNMVABEJD-UYXCRFNSSA-N
• XLogP: 6.44
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531230) is (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1.

What is the InChIKey of (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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 CIUUIBNMVABEJD-UYXCRFNSSA-N. The full InChI is InChI=1S/C36H29FN2O3S/c1-2-41-31-20-24(12-19-30(31)42-22-23-8-4-3-5-9-23)21-32-35(40)39-34(26-13-16-27(37)17-14-26)29-18-15-25-10-6-7-11-28(25)33(29)38-36(39)43-32/h3-14,16-17,19-21,34H,2,15,18,22H2,1H3/b32-21+/t34-/m0/s1.

What are the key properties of (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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 588.70 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-11-(4-fluorophenyl)-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 124531230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).