(11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C31H25BrN2O3S — CID 124538859

About (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 124538859) has the molecular formula C31H25BrN2O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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: (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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: 124538859
• Molecular Formula: C31H25BrN2O3S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.08
• IUPAC Name: (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC
• InChI: InChI=1S/C31H25BrN2O3S/c1-3-16-37-25-15-8-19(17-26(25)36-2)18-27-30(35)34-29(21-9-12-22(32)13-10-21)24-14-11-20-6-4-5-7-23(20)28(24)33-31(34)38-27/h3-10,12-13,15,17-18,29H,1,11,14,16H2,2H3/b27-18+/t29-/m0/s1
• InChIKey: MRRHMSQEDBVRCE-NNAGEYCMSA-N
• XLogP: 5.65
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124538859) is (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC.

What is the InChIKey of (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 MRRHMSQEDBVRCE-NNAGEYCMSA-N. The full InChI is InChI=1S/C31H25BrN2O3S/c1-3-16-37-25-15-8-19(17-26(25)36-2)18-27-30(35)34-29(21-9-12-22(32)13-10-21)24-14-11-20-6-4-5-7-23(20)28(24)33-31(34)38-27/h3-10,12-13,15,17-18,29H,1,11,14,16H2,2H3/b27-18+/t29-/m0/s1.

What are the key properties of (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 585.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)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 124538859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).