methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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

C32H28N2O5S2 — CID 23803707

About methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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 23803707) has the molecular formula C32H28N2O5S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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: 23803707
• Molecular Formula: C32H28N2O5S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.14
• IUPAC Name: methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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)COc1c(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C2=C(N=3)c3ccccc3CC2)cccc1OC
• InChI: InChI=1S/C32H28N2O5S2/c1-37-25-10-6-8-21(30(25)39-18-27(35)38-2)17-26-31(36)34-29(20-11-14-22(40-3)15-12-20)24-16-13-19-7-4-5-9-23(19)28(24)33-32(34)41-26/h4-12,14-15,17,29H,13,16,18H2,1-3H3
• InChIKey: HXYWGNFGLMFZTI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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 23803707) is methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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)COc1c(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C2=C(N=3)c3ccccc3CC2)cccc1OC.

What is the InChIKey of methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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 HXYWGNFGLMFZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O5S2/c1-37-25-10-6-8-21(30(25)39-18-27(35)38-2)17-26-31(36)34-29(20-11-14-22(40-3)15-12-20)24-16-13-19-7-4-5-9-23(19)28(24)33-32(34)41-26/h4-12,14-15,17,29H,13,16,18H2,1-3H3.

What are the key properties of methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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 584.72 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-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 23803707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).