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

C28H20Cl2F3N3O4S2 — CID 19250336

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

2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19250336) has the molecular formula C28H20Cl2F3N3O4S2 and a molecular weight of 654.52 g/mol. Its IUPAC name is 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19250336
• Molecular Formula: C28H20Cl2F3N3O4S2
• Molecular Weight: 654.52 g/mol
• Exact Mass: 653.02
• IUPAC Name: 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2SC31)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H20Cl2F3N3O4S2/c29-14-6-3-4-10(21(14)30)17-18-11-8-12(22(18)41-24-23(17)42-27(40)35-24)20-19(11)25(38)36(26(20)39)9-16(37)34-15-7-2-1-5-13(15)28(31,32)33/h1-7,11-12,17-20,22H,8-9H2,(H,34,37)(H,35,40)
• InChIKey: NFMSZLHJZIOTFC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19250336) is 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2SC31)Nc1ccccc1C(F)(F)F.

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

The InChIKey is NFMSZLHJZIOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N3O4S2/c29-14-6-3-4-10(21(14)30)17-18-11-8-12(22(18)41-24-23(17)42-27(40)35-24)20-19(11)25(38)36(26(20)39)9-16(37)34-15-7-2-1-5-13(15)28(31,32)33/h1-7,11-12,17-20,22H,8-9H2,(H,34,37)(H,35,40).

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

2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 654.52 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(2,3-dichlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19250336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).