[2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate

C33H29BrN2O6S — CID 124597748

About [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate

[2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate (PubChem CID 124597748) has the molecular formula C33H29BrN2O6S and a molecular weight of 661.57 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate
• PubChem CID: 124597748
• Molecular Formula: C33H29BrN2O6S
• Molecular Weight: 661.57 g/mol
• Exact Mass: 660.09
• IUPAC Name: [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OC(C)=O
• InChI: InChI=1S/C33H29BrN2O6S/c1-5-41-27-15-19(14-24(34)31(27)42-18(2)37)16-28-32(38)36-30(21-11-13-25(39-3)26(17-21)40-4)23-12-10-20-8-6-7-9-22(20)29(23)35-33(36)43-28/h6-9,11,13-17,30H,5,10,12H2,1-4H3/b28-16-/t30-/m1/s1
• InChIKey: MMWJODHMOQLVGG-FJNIOPPGSA-N
• XLogP: 5.42
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.57
LogP ≤ 5	5.42
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 [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate?

The IUPAC name of [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate (CID 124597748) is [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate.

What is the SMILES notation for [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate?

The canonical SMILES for [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate is CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OC(C)=O.

What is the InChIKey of [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate?

The InChIKey is MMWJODHMOQLVGG-FJNIOPPGSA-N. The full InChI is InChI=1S/C33H29BrN2O6S/c1-5-41-27-15-19(14-24(34)31(27)42-18(2)37)16-28-32(38)36-30(21-11-13-25(39-3)26(17-21)40-4)23-12-10-20-8-6-7-9-22(20)29(23)35-33(36)43-28/h6-9,11,13-17,30H,5,10,12H2,1-4H3/b28-16-/t30-/m1/s1.

What are the key properties of [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate?

[2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate has a molecular weight of 661.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-[(11R)-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]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 124597748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).