2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

C30H24F3N3O7S2 — CID 19255214

About 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (PubChem CID 19255214) has the molecular formula C30H24F3N3O7S2 and a molecular weight of 659.66 g/mol. Its IUPAC name is 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• PubChem CID: 19255214
• Molecular Formula: C30H24F3N3O7S2
• Molecular Weight: 659.66 g/mol
• Exact Mass: 659.10
• IUPAC Name: 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C30H24F3N3O7S2/c31-30(32,33)13-4-2-5-14(8-13)34-18(37)11-43-15-6-1-3-12(7-15)20-21-16-9-17(24(21)44-26-25(20)45-29(42)35-26)23-22(16)27(40)36(28(23)41)10-19(38)39/h1-8,16-17,20-24H,9-11H2,(H,34,37)(H,35,42)(H,38,39)
• InChIKey: KHZARWIQIHIFBC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
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 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?

The IUPAC name of 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (CID 19255214) is 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

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

The canonical SMILES for 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid?

The InChIKey is KHZARWIQIHIFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O7S2/c31-30(32,33)13-4-2-5-14(8-13)34-18(37)11-43-15-6-1-3-12(7-15)20-21-16-9-17(24(21)44-26-25(20)45-29(42)35-26)23-22(16)27(40)36(28(23)41)10-19(38)39/h1-8,16-17,20-24H,9-11H2,(H,34,37)(H,35,42)(H,38,39).

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

2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid has a molecular weight of 659.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is sourced from PubChem (CID 19255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).