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

C29H26N2O6S2 — CID 78582117

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

ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (PubChem CID 78582117) has the molecular formula C29H26N2O6S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
• PubChem CID: 78582117
• Molecular Formula: C29H26N2O6S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.12
• IUPAC Name: ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C29H26N2O6S2/c1-2-36-19(32)13-37-16-10-8-14(9-11-16)20-21-17-12-18(24(21)38-26-25(20)39-29(35)30-26)23-22(17)27(33)31(28(23)34)15-6-4-3-5-7-15/h3-11,17-18,20-24H,2,12-13H2,1H3,(H,30,35)
• InChIKey: JYOZXMHWLMCUPM-UHFFFAOYSA-N
• XLogP: 4.06
• 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	4.06
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-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (CID 78582117) is ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1.

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

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

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

ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate has a molecular weight of 562.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is sourced from PubChem (CID 78582117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).