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

C29H26N2O6S2 — CID 18861978

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

ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (PubChem CID 18861978) has the molecular formula C29H26N2O6S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
• PubChem CID: 18861978
• Molecular Formula: C29H26N2O6S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.12
• IUPAC Name: ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Oc4ccccc4)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C29H26N2O6S2/c1-2-36-19(32)13-31-27(33)22-17-12-18(23(22)28(31)34)24-21(17)20(25-26(38-24)30-29(35)39-25)14-7-6-10-16(11-14)37-15-8-4-3-5-9-15/h3-11,17-18,20-24H,2,12-13H2,1H3,(H,30,35)
• InChIKey: IRYRRLIYCCOMLL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?

The IUPAC name of ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (CID 18861978) is ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

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

The canonical SMILES for ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is CCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Oc4ccccc4)c2)c2sc(=O)[nH]c2SC31.

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

The InChIKey is IRYRRLIYCCOMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S2/c1-2-36-19(32)13-31-27(33)22-17-12-18(23(22)28(31)34)24-21(17)20(25-26(38-24)30-29(35)39-25)14-7-6-10-16(11-14)37-15-8-4-3-5-9-15/h3-11,17-18,20-24H,2,12-13H2,1H3,(H,30,35).

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

ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate has a molecular weight of 562.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is sourced from PubChem (CID 18861978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).