ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate

C36H31N3O8S2 — CID 78579248

About ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate

ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate (PubChem CID 78579248) has the molecular formula C36H31N3O8S2 and a molecular weight of 697.79 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate
• PubChem CID: 78579248
• Molecular Formula: C36H31N3O8S2
• Molecular Weight: 697.79 g/mol
• Exact Mass: 697.16
• IUPAC Name: ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc([N+](=O)[O-])ccc3OCc3cccc(C)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C36H31N3O8S2/c1-3-46-35(42)19-7-9-20(10-8-19)38-33(40)28-23-15-24(29(28)34(38)41)30-27(23)26(31-32(48-30)37-36(43)49-31)22-14-21(39(44)45)11-12-25(22)47-16-18-6-4-5-17(2)13-18/h4-14,23-24,26-30H,3,15-16H2,1-2H3,(H,37,43)
• InChIKey: CUCUFEDEZONRQL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 148.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate?

The IUPAC name of ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate (CID 78579248) is ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate.

What is the SMILES notation for ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate?

The canonical SMILES for ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cc([N+](=O)[O-])ccc3OCc3cccc(C)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate?

The InChIKey is CUCUFEDEZONRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O8S2/c1-3-46-35(42)19-7-9-20(10-8-19)38-33(40)28-23-15-24(29(28)34(38)41)30-27(23)26(31-32(48-30)37-36(43)49-31)22-14-21(39(44)45)11-12-25(22)47-16-18-6-4-5-17(2)13-18/h4-14,23-24,26-30H,3,15-16H2,1-2H3,(H,37,43).

What are the key properties of ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate?

ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate has a molecular weight of 697.79 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-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]benzoate is sourced from PubChem (CID 78579248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).