[4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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

C30H23BrN2O4S — CID 124539075

About [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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

[4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 124539075) has the molecular formula C30H23BrN2O4S and a molecular weight of 587.50 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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: [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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: 124539075
• Molecular Formula: C30H23BrN2O4S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.06
• IUPAC Name: [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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: COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OC(C)=O)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C30H23BrN2O4S/c1-17(34)37-25-14-10-21(31)15-20(25)16-26-29(35)33-28(19-7-11-22(36-2)12-8-19)24-13-9-18-5-3-4-6-23(18)27(24)32-30(33)38-26/h3-8,10-12,14-16,28H,9,13H2,1-2H3/b26-16+/t28-/m0/s1
• InChIKey: RBEMOOBLGVDSNT-LCQSEVKBSA-N
• XLogP: 5.02
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 124539075) is [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)ccc5OC(C)=O)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 RBEMOOBLGVDSNT-LCQSEVKBSA-N. The full InChI is InChI=1S/C30H23BrN2O4S/c1-17(34)37-25-14-10-21(31)15-20(25)16-26-29(35)33-28(19-7-11-22(36-2)12-8-19)24-13-9-18-5-3-4-6-23(18)27(24)32-30(33)38-26/h3-8,10-12,14-16,28H,9,13H2,1-2H3/b26-16+/t28-/m0/s1.

What are the key properties of [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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?

[4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 587.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-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 124539075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).