2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

C36H32ClN3O6S2 — CID 78581948

About 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 78581948) has the molecular formula C36H32ClN3O6S2 and a molecular weight of 702.25 g/mol. Its IUPAC name is 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 78581948
• Molecular Formula: C36H32ClN3O6S2
• Molecular Weight: 702.25 g/mol
• Exact Mass: 701.14
• IUPAC Name: 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C36H32ClN3O6S2/c1-3-45-25-14-18(7-12-24(25)46-16-26(41)38-20-6-4-5-17(2)13-20)27-28-22-15-23(31(28)47-33-32(27)48-36(44)39-33)30-29(22)34(42)40(35(30)43)21-10-8-19(37)9-11-21/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,38,41)(H,39,44)
• InChIKey: RIDHNGLETZIWSA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.25
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 78581948) is 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is RIDHNGLETZIWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN3O6S2/c1-3-45-25-14-18(7-12-24(25)46-16-26(41)38-20-6-4-5-17(2)13-20)27-28-22-15-23(31(28)47-33-32(27)48-36(44)39-33)30-29(22)34(42)40(35(30)43)21-10-8-19(37)9-11-21/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,38,41)(H,39,44).

What are the key properties of 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?

2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 702.25 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(9S)-14-(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-9-yl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 78581948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).