(9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C35H29F3N2O5S2 — CID 78579456

About (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78579456) has the molecular formula C35H29F3N2O5S2 and a molecular weight of 678.75 g/mol. Its IUPAC name is (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78579456
• Molecular Formula: C35H29F3N2O5S2
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.15
• IUPAC Name: (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6C(F)(F)F)C(=O)C45)C23)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C35H29F3N2O5S2/c1-16-6-5-7-17(12-16)15-45-23-11-10-18(13-24(23)44-2)25-26-19-14-20(29(26)46-31-30(25)47-34(43)39-31)28-27(19)32(41)40(33(28)42)22-9-4-3-8-21(22)35(36,37)38/h3-13,19-20,25-29H,14-15H2,1-2H3,(H,39,43)
• InChIKey: ZQACMTSFORMWNE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579456) is (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6C(F)(F)F)C(=O)C45)C23)ccc1OCc1cccc(C)c1.

What is the InChIKey of (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is ZQACMTSFORMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O5S2/c1-16-6-5-7-17(12-16)15-45-23-11-10-18(13-24(23)44-2)25-26-19-14-20(29(26)46-31-30(25)47-34(43)39-31)28-27(19)32(41)40(33(28)42)22-9-4-3-8-21(22)35(36,37)38/h3-13,19-20,25-29H,14-15H2,1-2H3,(H,39,43).

What are the key properties of (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 678.75 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78579456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).