2-[9-(4-chlorophenyl)-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-phenylacetamide

C27H22ClN3O4S2 — CID 16557856

About 2-[9-(4-chlorophenyl)-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-phenylacetamide

2-[9-(4-chlorophenyl)-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-phenylacetamide (PubChem CID 16557856) has the molecular formula C27H22ClN3O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[9-(4-chlorophenyl)-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-phenylacetamide
• PubChem CID: 16557856
• Molecular Formula: C27H22ClN3O4S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.07
• IUPAC Name: 2-[9-(4-chlorophenyl)-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-phenylacetamide
• SMILES: O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31)Nc1ccccc1
• InChI: InChI=1S/C27H22ClN3O4S2/c28-13-8-6-12(7-9-13)18-19-15-10-16(22(19)36-24-23(18)37-27(35)30-24)21-20(15)25(33)31(26(21)34)11-17(32)29-14-4-2-1-3-5-14/h1-9,15-16,18-22H,10-11H2,(H,29,32)(H,30,35)
• InChIKey: ZDSSPWUUAIJIIS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	4.20
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-[9-(4-chlorophenyl)-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-phenylacetamide?

The IUPAC name of 2-[9-(4-chlorophenyl)-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-phenylacetamide (CID 16557856) is 2-[9-(4-chlorophenyl)-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-phenylacetamide.

What is the SMILES notation for 2-[9-(4-chlorophenyl)-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-phenylacetamide?

The canonical SMILES for 2-[9-(4-chlorophenyl)-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-phenylacetamide is O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31)Nc1ccccc1.

What is the InChIKey of 2-[9-(4-chlorophenyl)-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-phenylacetamide?

The InChIKey is ZDSSPWUUAIJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4S2/c28-13-8-6-12(7-9-13)18-19-15-10-16(22(19)36-24-23(18)37-27(35)30-24)21-20(15)25(33)31(26(21)34)11-17(32)29-14-4-2-1-3-5-14/h1-9,15-16,18-22H,10-11H2,(H,29,32)(H,30,35).

What are the key properties of 2-[9-(4-chlorophenyl)-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-phenylacetamide?

2-[9-(4-chlorophenyl)-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-phenylacetamide has a molecular weight of 552.08 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-chlorophenyl)-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-phenylacetamide is sourced from PubChem (CID 16557856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).