(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H26ClN3OS — CID 124531151

About (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531151) has the molecular formula C33H26ClN3OS and a molecular weight of 548.11 g/mol. Its IUPAC name is (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531151
• Molecular Formula: C33H26ClN3OS
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.15
• IUPAC Name: (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: Cc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C33H26ClN3OS/c1-20-18-24(21(2)36(20)26-9-4-3-5-10-26)19-29-32(38)37-31(23-12-15-25(34)16-13-23)28-17-14-22-8-6-7-11-27(22)30(28)35-33(37)39-29/h3-13,15-16,18-19,31H,14,17H2,1-2H3/b29-19+/t31-/m1/s1
• InChIKey: FEHXBCMYLWEELM-ASUJOLEISA-N
• XLogP: 6.38
• TPSA: 39.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531151) is (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccccc1.

What is the InChIKey of (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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 FEHXBCMYLWEELM-ASUJOLEISA-N. The full InChI is InChI=1S/C33H26ClN3OS/c1-20-18-24(21(2)36(20)26-9-4-3-5-10-26)19-29-32(38)37-31(23-12-15-25(34)16-13-23)28-17-14-22-8-6-7-11-27(22)30(28)35-33(37)39-29/h3-13,15-16,18-19,31H,14,17H2,1-2H3/b29-19+/t31-/m1/s1.

What are the key properties of (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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 548.11 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-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 124531151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).