ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate

C32H31N3O8S2 — CID 18851946

About ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate

ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate (PubChem CID 18851946) has the molecular formula C32H31N3O8S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
• PubChem CID: 18851946
• Molecular Formula: C32H31N3O8S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.16
• IUPAC Name: ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CN2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(O)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C32H31N3O8S2/c1-3-42-20-11-15(7-10-19(20)36)22-23-17-12-18(26(23)44-28-27(22)45-32(41)34-28)25-24(17)29(38)35(30(25)39)13-21(37)33-16-8-5-14(6-9-16)31(40)43-4-2/h5-11,17-18,22-26,36H,3-4,12-13H2,1-2H3,(H,33,37)(H,34,41)
• InChIKey: OQTPADORUCRJDO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate (CID 18851946) is ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(O)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?

The InChIKey is OQTPADORUCRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O8S2/c1-3-42-20-11-15(7-10-19(20)36)22-23-17-12-18(26(23)44-28-27(22)45-32(41)34-28)25-24(17)29(38)35(30(25)39)13-21(37)33-16-8-5-14(6-9-16)31(40)43-4-2/h5-11,17-18,22-26,36H,3-4,12-13H2,1-2H3,(H,33,37)(H,34,41).

What are the key properties of ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate has a molecular weight of 649.75 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[9-(3-ethoxy-4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18851946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).