[2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate

C30H22IN3O6S — CID 124600136

About [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate

[2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate (PubChem CID 124600136) has the molecular formula C30H22IN3O6S and a molecular weight of 679.49 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
• PubChem CID: 124600136
• Molecular Formula: C30H22IN3O6S
• Molecular Weight: 679.49 g/mol
• Exact Mass: 679.03
• IUPAC Name: [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
• SMILES: COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OC(C)=O
• InChI: InChI=1S/C30H22IN3O6S/c1-16(35)40-28-23(31)12-17(13-24(28)39-2)14-25-29(36)33-27(19-7-5-8-20(15-19)34(37)38)22-11-10-18-6-3-4-9-21(18)26(22)32-30(33)41-25/h3-9,12-15,27H,10-11H2,1-2H3/b25-14+/t27-/m1/s1
• InChIKey: CBDVFLFANQJCJB-LXYLXTGBSA-N
• XLogP: 4.77
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The IUPAC name of [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate (CID 124600136) is [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate.

What is the SMILES notation for [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The canonical SMILES for [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate is COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OC(C)=O.

What is the InChIKey of [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

The InChIKey is CBDVFLFANQJCJB-LXYLXTGBSA-N. The full InChI is InChI=1S/C30H22IN3O6S/c1-16(35)40-28-23(31)12-17(13-24(28)39-2)14-25-29(36)33-27(19-7-5-8-20(15-19)34(37)38)22-11-10-18-6-3-4-9-21(18)26(22)32-30(33)41-25/h3-9,12-15,27H,10-11H2,1-2H3/b25-14+/t27-/m1/s1.

What are the key properties of [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate?

[2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate has a molecular weight of 679.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 124600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).