(11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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

C36H29ClN2O4S — CID 124539048

About (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 124539048) has the molecular formula C36H29ClN2O4S and a molecular weight of 621.16 g/mol. Its IUPAC name is (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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: 124539048
• Molecular Formula: C36H29ClN2O4S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.15
• IUPAC Name: (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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(OCc6ccccc6Cl)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C36H29ClN2O4S/c1-41-26-15-12-24(13-16-26)34-28-17-14-23-7-3-5-9-27(23)33(28)38-36-39(34)35(40)32(44-36)20-22-11-18-30(31(19-22)42-2)43-21-25-8-4-6-10-29(25)37/h3-13,15-16,18-20,34H,14,17,21H2,1-2H3/b32-20+/t34-/m0/s1
• InChIKey: YTAMQLAEKXXLOS-WKIZKNSPSA-N
• XLogP: 6.57
• 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	621.16
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 124539048) is (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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(OCc6ccccc6Cl)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 YTAMQLAEKXXLOS-WKIZKNSPSA-N. The full InChI is InChI=1S/C36H29ClN2O4S/c1-41-26-15-12-24(13-16-26)34-28-17-14-23-7-3-5-9-27(23)33(28)38-36-39(34)35(40)32(44-36)20-22-11-18-30(31(19-22)42-2)43-21-25-8-4-6-10-29(25)37/h3-13,15-16,18-20,34H,14,17,21H2,1-2H3/b32-20+/t34-/m0/s1.

What are the key properties of (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 621.16 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]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 124539048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).