(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H22I2N2O4S — CID 124597634

About (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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 124597634) has the molecular formula C29H22I2N2O4S and a molecular weight of 748.38 g/mol. Its IUPAC name is (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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: 124597634
• Molecular Formula: C29H22I2N2O4S
• Molecular Weight: 748.38 g/mol
• Exact Mass: 747.94
• IUPAC Name: (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-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/c5cc(I)cc(I)c5O)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C29H22I2N2O4S/c1-36-22-10-8-16(12-23(22)37-2)26-20-9-7-15-5-3-4-6-19(15)25(20)32-29-33(26)28(35)24(38-29)13-17-11-18(30)14-21(31)27(17)34/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13+/t26-/m0/s1
• InChIKey: OCAFMEXETOBVJN-LNXFQTKESA-N
• XLogP: 5.25
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597634) is (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-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/c5cc(I)cc(I)c5O)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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 OCAFMEXETOBVJN-LNXFQTKESA-N. The full InChI is InChI=1S/C29H22I2N2O4S/c1-36-22-10-8-16(12-23(22)37-2)26-20-9-7-15-5-3-4-6-19(15)25(20)32-29-33(26)28(35)24(38-29)13-17-11-18(30)14-21(31)27(17)34/h3-6,8,10-14,26,34H,7,9H2,1-2H3/b24-13+/t26-/m0/s1.

What are the key properties of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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 748.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(2-hydroxy-3,5-diiodophenyl)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 124597634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).