(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C36H28N2O5S — CID 124539096

About (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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 124539096) has the molecular formula C36H28N2O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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: 124539096
• Molecular Formula: C36H28N2O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.17
• IUPAC Name: (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6ccc7c(c6)OCO7)cc5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C36H28N2O5S/c1-40-26-14-9-25(10-15-26)34-29-16-11-24-4-2-3-5-28(24)33(29)37-36-38(34)35(39)32(44-36)19-22-6-12-27(13-7-22)41-20-23-8-17-30-31(18-23)43-21-42-30/h2-10,12-15,17-19,34H,11,16,20-21H2,1H3/b32-19+/t34-/m0/s1
• InChIKey: RPYKCCNNKHKBOD-HWANIQDNSA-N
• XLogP: 5.64
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539096) is (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6ccc7c(c6)OCO7)cc5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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 RPYKCCNNKHKBOD-HWANIQDNSA-N. The full InChI is InChI=1S/C36H28N2O5S/c1-40-26-14-9-25(10-15-26)34-29-16-11-24-4-2-3-5-28(24)33(29)37-36-38(34)35(39)32(44-36)19-22-6-12-27(13-7-22)41-20-23-8-17-30-31(18-23)43-21-42-30/h2-10,12-15,17-19,34H,11,16,20-21H2,1H3/b32-19+/t34-/m0/s1.

What are the key properties of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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 600.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-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 124539096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).