9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

C33H25Cl2FN2O4S3 — CID 18865835

About 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (PubChem CID 18865835) has the molecular formula C33H25Cl2FN2O4S3 and a molecular weight of 699.68 g/mol. Its IUPAC name is 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

Molecular Properties

• Compound Name: 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• PubChem CID: 18865835
• Molecular Formula: C33H25Cl2FN2O4S3
• Molecular Weight: 699.68 g/mol
• Exact Mass: 698.03
• IUPAC Name: 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• SMILES: COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H25Cl2FN2O4S3/c1-41-23-10-14(3-9-22(23)42-13-15-2-4-16(34)11-21(15)35)24-25-19-12-20(28(25)44-30-29(24)45-33(43)37-30)27-26(19)31(39)38(32(27)40)18-7-5-17(36)6-8-18/h2-11,19-20,24-28H,12-13H2,1H3,(H,37,43)
• InChIKey: JSPOLECLADWHMI-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The IUPAC name of 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (CID 18865835) is 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

What is the SMILES notation for 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The canonical SMILES for 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The InChIKey is JSPOLECLADWHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2FN2O4S3/c1-41-23-10-14(3-9-22(23)42-13-15-2-4-16(34)11-21(15)35)24-25-19-12-20(28(25)44-30-29(24)45-33(43)37-30)27-26(19)31(39)38(32(27)40)18-7-5-17(36)6-8-18/h2-11,19-20,24-28H,12-13H2,1H3,(H,37,43).

What are the key properties of 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione has a molecular weight of 699.68 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is sourced from PubChem (CID 18865835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).