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

C30H26N2O3S — CID 129443136

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

(11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 129443136) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 129443136
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC
• InChI: InChI=1S/C30H26N2O3S/c1-3-35-24-16-13-19(17-25(24)34-2)18-26-29(33)32-28(21-10-5-4-6-11-21)23-15-14-20-9-7-8-12-22(20)27(23)31-30(32)36-26/h4-13,16-18,28H,3,14-15H2,1-2H3/t28-/m0/s1
• InChIKey: LFOAHCZBJXFNEN-NDEPHWFRSA-N
• XLogP: 4.73
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129443136) is (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC.

What is the InChIKey of (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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 LFOAHCZBJXFNEN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-3-35-24-16-13-19(17-25(24)34-2)18-26-29(33)32-28(21-10-5-4-6-11-21)23-15-14-20-9-7-8-12-22(20)27(23)31-30(32)36-26/h4-13,16-18,28H,3,14-15H2,1-2H3/t28-/m0/s1.

What are the key properties of (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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 494.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-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 129443136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).