methyl 2-[3-[[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]phenoxy]acetate

C32H28N2O6S — CID 23803719

About methyl 2-[3-[[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]phenoxy]acetate

methyl 2-[3-[[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]phenoxy]acetate (PubChem CID 23803719) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl 2-[3-[[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]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[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]phenoxy]acetate
• PubChem CID: 23803719
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: methyl 2-[3-[[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]phenoxy]acetate
• SMILES: COC(=O)COc1cccc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)c1
• InChI: InChI=1S/C32H28N2O6S/c1-37-25-14-12-21(17-26(25)38-2)30-24-13-11-20-8-4-5-10-23(20)29(24)33-32-34(30)31(36)27(41-32)16-19-7-6-9-22(15-19)40-18-28(35)39-3/h4-10,12,14-17,30H,11,13,18H2,1-3H3
• InChIKey: ZQSUXKYHODPMPG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[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]phenoxy]acetate?

The IUPAC name of methyl 2-[3-[[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]phenoxy]acetate (CID 23803719) is methyl 2-[3-[[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]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3-[[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]phenoxy]acetate?

The canonical SMILES for methyl 2-[3-[[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]phenoxy]acetate is COC(=O)COc1cccc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)c1.

What is the InChIKey of methyl 2-[3-[[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]phenoxy]acetate?

The InChIKey is ZQSUXKYHODPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-37-25-14-12-21(17-26(25)38-2)30-24-13-11-20-8-4-5-10-23(20)29(24)33-32-34(30)31(36)27(41-32)16-19-7-6-9-22(15-19)40-18-28(35)39-3/h4-10,12,14-17,30H,11,13,18H2,1-3H3.

What are the key properties of methyl 2-[3-[[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]phenoxy]acetate?

methyl 2-[3-[[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]phenoxy]acetate has a molecular weight of 568.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[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]phenoxy]acetate is sourced from PubChem (CID 23803719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).