(11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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

C36H29BrN2O4S — CID 124597117

About (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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 124597117) has the molecular formula C36H29BrN2O4S and a molecular weight of 665.61 g/mol. Its IUPAC name is (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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: 124597117
• Molecular Formula: C36H29BrN2O4S
• Molecular Weight: 665.61 g/mol
• Exact Mass: 664.10
• IUPAC Name: (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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: COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(Br)c(OCc5ccccc5)c(OC)c4)c(=O)n31)c1ccccc1CC2
• InChI: InChI=1S/C36H29BrN2O4S/c1-41-29-15-9-8-14-26(29)33-27-17-16-24-12-6-7-13-25(24)32(27)38-36-39(33)35(40)31(44-36)20-23-18-28(37)34(30(19-23)42-2)43-21-22-10-4-3-5-11-22/h3-15,18-20,33H,16-17,21H2,1-2H3/b31-20+/t33-/m1/s1
• InChIKey: YQQGOAKEHQSWAY-DUCIMOQJSA-N
• XLogP: 6.68
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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 124597117) is (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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 COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cc(Br)c(OCc5ccccc5)c(OC)c4)c(=O)n31)c1ccccc1CC2.

What is the InChIKey of (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 YQQGOAKEHQSWAY-DUCIMOQJSA-N. The full InChI is InChI=1S/C36H29BrN2O4S/c1-41-29-15-9-8-14-26(29)33-27-17-16-24-12-6-7-13-25(24)32(27)38-36-39(33)35(40)31(44-36)20-23-18-28(37)34(30(19-23)42-2)43-21-22-10-4-3-5-11-22/h3-15,18-20,33H,16-17,21H2,1-2H3/b31-20+/t33-/m1/s1.

What are the key properties of (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-bromo-5-methoxy-4-phenylmethoxyphenyl)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 665.61 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 124597117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).