(11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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

C35H27ClN2O3S — CID 124539025

About (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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

(11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 124539025) has the molecular formula C35H27ClN2O3S and a molecular weight of 591.13 g/mol. Its IUPAC name is (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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: (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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: 124539025
• Molecular Formula: C35H27ClN2O3S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.14
• IUPAC Name: (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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\c5ccccc5OCc5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C35H27ClN2O3S/c1-40-27-17-12-24(13-18-27)33-29-19-14-23-6-2-4-8-28(23)32(29)37-35-38(33)34(39)31(42-35)20-25-7-3-5-9-30(25)41-21-22-10-15-26(36)16-11-22/h2-13,15-18,20,33H,14,19,21H2,1H3/b31-20-/t33-/m1/s1
• InChIKey: ZQHCMYZXMBKCOA-WXKAHTKJSA-N
• XLogP: 6.56
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 124539025) is (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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\c5ccccc5OCc5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 ZQHCMYZXMBKCOA-WXKAHTKJSA-N. The full InChI is InChI=1S/C35H27ClN2O3S/c1-40-27-17-12-24(13-18-27)33-29-19-14-23-6-2-4-8-28(23)32(29)37-35-38(33)34(39)31(42-35)20-25-7-3-5-9-30(25)41-21-22-10-15-26(36)16-11-22/h2-13,15-18,20,33H,14,19,21H2,1H3/b31-20-/t33-/m1/s1.

What are the key properties of (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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?

(11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 591.13 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]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 124539025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).