[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate

C32H28N2O6S — CID 124539221

About [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate

[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate (PubChem CID 124539221) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate
• PubChem CID: 124539221
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate
• SMILES: COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(OC(C)=O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C32H28N2O6S/c1-18(35)40-25-13-9-19(15-26(25)38-3)16-28-31(36)34-30(21-11-14-24(37-2)27(17-21)39-4)23-12-10-20-7-5-6-8-22(20)29(23)33-32(34)41-28/h5-9,11,13-17,30H,10,12H2,1-4H3/b28-16-/t30-/m0/s1
• InChIKey: CAVPDSSQFDZIKH-TZUCAZQYSA-N
• XLogP: 4.27
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate (CID 124539221) is [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate.

What is the SMILES notation for [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate?

The canonical SMILES for [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate is COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(OC(C)=O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate?

The InChIKey is CAVPDSSQFDZIKH-TZUCAZQYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-18(35)40-25-13-9-19(15-26(25)38-3)16-28-31(36)34-30(21-11-14-24(37-2)27(17-21)39-4)23-12-10-20-7-5-6-8-22(20)29(23)33-32(34)41-28/h5-9,11,13-17,30H,10,12H2,1-4H3/b28-16-/t30-/m0/s1.

What are the key properties of [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate?

[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate has a molecular weight of 568.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate is sourced from PubChem (CID 124539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).