methyl 4-[[11-(2-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]benzoate

C30H24N2O4S — CID 23745544

About methyl 4-[[11-(2-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]benzoate

methyl 4-[[11-(2-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]benzoate (PubChem CID 23745544) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl 4-[[11-(2-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]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[11-(2-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]benzoate
• PubChem CID: 23745544
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl 4-[[11-(2-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]benzoate
• SMILES: COC(=O)c1ccc(C=c2sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1
• InChI: InChI=1S/C30H24N2O4S/c1-35-24-10-6-5-9-22(24)27-23-16-15-19-7-3-4-8-21(19)26(23)31-30-32(27)28(33)25(37-30)17-18-11-13-20(14-12-18)29(34)36-2/h3-14,17,27H,15-16H2,1-2H3
• InChIKey: BFVXRQQAUVNJPP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[11-(2-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]benzoate?

The IUPAC name of methyl 4-[[11-(2-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]benzoate (CID 23745544) is methyl 4-[[11-(2-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]benzoate.

What is the SMILES notation for methyl 4-[[11-(2-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]benzoate?

The canonical SMILES for methyl 4-[[11-(2-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]benzoate is COC(=O)c1ccc(C=c2sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1.

What is the InChIKey of methyl 4-[[11-(2-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]benzoate?

The InChIKey is BFVXRQQAUVNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S/c1-35-24-10-6-5-9-22(24)27-23-16-15-19-7-3-4-8-21(19)26(23)31-30-32(27)28(33)25(37-30)17-18-11-13-20(14-12-18)29(34)36-2/h3-14,17,27H,15-16H2,1-2H3.

What are the key properties of methyl 4-[[11-(2-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]benzoate?

methyl 4-[[11-(2-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]benzoate has a molecular weight of 508.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[11-(2-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]benzoate is sourced from PubChem (CID 23745544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).