2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

C33H24BrClFN3O5S2 — CID 78581741

About 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 78581741) has the molecular formula C33H24BrClFN3O5S2 and a molecular weight of 741.06 g/mol. Its IUPAC name is 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 78581741
• Molecular Formula: C33H24BrClFN3O5S2
• Molecular Weight: 741.06 g/mol
• Exact Mass: 739.00
• IUPAC Name: 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H24BrClFN3O5S2/c34-14-1-10-22(44-13-23(40)37-17-6-2-15(35)3-7-17)19(11-14)24-25-20-12-21(28(25)45-30-29(24)46-33(43)38-30)27-26(20)31(41)39(32(27)42)18-8-4-16(36)5-9-18/h1-11,20-21,24-28H,12-13H2,(H,37,40)(H,38,43)
• InChIKey: JURYULAULMOPEK-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
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 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 78581741) is 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)Nc1ccc(Cl)cc1.

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

The InChIKey is JURYULAULMOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrClFN3O5S2/c34-14-1-10-22(44-13-23(40)37-17-6-2-15(35)3-7-17)19(11-14)24-25-20-12-21(28(25)45-30-29(24)46-33(43)38-30)27-26(20)31(41)39(32(27)42)18-8-4-16(36)5-9-18/h1-11,20-21,24-28H,12-13H2,(H,37,40)(H,38,43).

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

2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 741.06 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 78581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).