ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C28H26N4O4S — CID 98648225

About ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 98648225) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• PubChem CID: 98648225
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12
• InChI: InChI=1S/C28H26N4O4S/c1-5-35-26(34)23-24-19-13-9-10-14-21(19)36-28(23,4)29-27-31(24)25(33)22(37-27)15-20-16(2)30-32(17(20)3)18-11-7-6-8-12-18/h6-15,23-24H,5H2,1-4H3/b22-15+/t23-,24+,28+/m0/s1
• InChIKey: WTWKSECPFDWWKA-YGYPSIDISA-N
• XLogP: 3.05
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The IUPAC name of ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 98648225) is ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

What is the SMILES notation for ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The canonical SMILES for ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12.

What is the InChIKey of ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The InChIKey is WTWKSECPFDWWKA-YGYPSIDISA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-5-35-26(34)23-24-19-13-9-10-14-21(19)36-28(23,4)29-27-31(24)25(33)22(37-27)15-20-16(2)30-32(17(20)3)18-11-7-6-8-12-18/h6-15,23-24H,5H2,1-4H3/b22-15+/t23-,24+,28+/m0/s1.

What are the key properties of ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 98648225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).