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

C30H25F3N2O6S2 — CID 78581602

About ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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 78581602) has the molecular formula C30H25F3N2O6S2 and a molecular weight of 630.67 g/mol. Its IUPAC name is ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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: 78581602
• Molecular Formula: C30H25F3N2O6S2
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.11
• IUPAC Name: ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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(c6cccc(C(F)(F)F)c6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C30H25F3N2O6S2/c1-2-40-19(36)12-41-16-8-6-13(7-9-16)20-21-17-11-18(24(21)42-26-25(20)43-29(39)34-26)23-22(17)27(37)35(28(23)38)15-5-3-4-14(10-15)30(31,32)33/h3-10,17-18,20-24H,2,11-12H2,1H3,(H,34,39)
• InChIKey: ZFWAUENAVGRDPY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	5.07
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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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 78581602) is ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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(c6cccc(C(F)(F)F)c6)C(=O)C45)C23)cc1.

What is the InChIKey of ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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 ZFWAUENAVGRDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O6S2/c1-2-40-19(36)12-41-16-8-6-13(7-9-16)20-21-17-11-18(24(21)42-26-25(20)43-29(39)34-26)23-22(17)27(37)35(28(23)38)15-5-3-4-14(10-15)30(31,32)33/h3-10,17-18,20-24H,2,11-12H2,1H3,(H,34,39).

What are the key properties of ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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 630.67 g/mol, XLogP of 5.07, 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-[3-(trifluoromethyl)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 78581602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).