[2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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

C31H25IN2O4S — CID 124597831

About [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 124597831) has the molecular formula C31H25IN2O4S and a molecular weight of 648.52 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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: 124597831
• Molecular Formula: C31H25IN2O4S
• Molecular Weight: 648.52 g/mol
• Exact Mass: 648.06
• IUPAC Name: [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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: CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OC(C)=O
• InChI: InChI=1S/C31H25IN2O4S/c1-3-37-25-16-19(15-24(32)29(25)38-18(2)35)17-26-30(36)34-28(21-10-5-4-6-11-21)23-14-13-20-9-7-8-12-22(20)27(23)33-31(34)39-26/h4-12,15-17,28H,3,13-14H2,1-2H3/b26-17+/t28-/m0/s1
• InChIKey: KVWHMYAYLXNWDF-RGFRMHDHSA-N
• XLogP: 5.25
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 124597831) is [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OC(C)=O.

What is the InChIKey of [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 KVWHMYAYLXNWDF-RGFRMHDHSA-N. The full InChI is InChI=1S/C31H25IN2O4S/c1-3-37-25-16-19(15-24(32)29(25)38-18(2)35)17-26-30(36)34-28(21-10-5-4-6-11-21)23-14-13-20-9-7-8-12-22(20)27(23)33-31(34)39-26/h4-12,15-17,28H,3,13-14H2,1-2H3/b26-17+/t28-/m0/s1.

What are the key properties of [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 648.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-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 124597831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).