(11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C26H19IN2O2S2 — CID 124584134

About (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124584134) has the molecular formula C26H19IN2O2S2 and a molecular weight of 582.49 g/mol. Its IUPAC name is (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124584134
• Molecular Formula: C26H19IN2O2S2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.99
• IUPAC Name: (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I
• InChI: InChI=1S/C26H19IN2O2S2/c1-31-20-11-8-15(13-19(20)27)14-22-25(30)29-24(21-7-4-12-32-21)18-10-9-16-5-2-3-6-17(16)23(18)28-26(29)33-22/h2-8,11-14,24H,9-10H2,1H3/b22-14-/t24-/m0/s1
• InChIKey: HOKGQAAHQGDGCL-YMSBRDKKSA-N
• XLogP: 4.99
• TPSA: 43.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124584134) is (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I.

What is the InChIKey of (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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 HOKGQAAHQGDGCL-YMSBRDKKSA-N. The full InChI is InChI=1S/C26H19IN2O2S2/c1-31-20-11-8-15(13-19(20)27)14-22-25(30)29-24(21-7-4-12-32-21)18-10-9-16-5-2-3-6-17(16)23(18)28-26(29)33-22/h2-8,11-14,24H,9-10H2,1H3/b22-14-/t24-/m0/s1.

What are the key properties of (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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 582.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-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 124584134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).