(9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H27N3O6S2 — CID 78579444

About (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78579444) has the molecular formula C33H27N3O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 78579444
• Molecular Formula: C33H27N3O6S2
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.13
• IUPAC Name: (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1cccc(COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)c1
• InChI: InChI=1S/C33H27N3O6S2/c1-16-5-4-6-17(13-16)15-42-23-8-3-2-7-20(23)24-25-21-14-22(28(25)43-30-29(24)44-33(39)34-30)27-26(21)31(37)35(32(27)38)18-9-11-19(12-10-18)36(40)41/h2-13,21-22,24-28H,14-15H2,1H3,(H,34,39)
• InChIKey: PFSCDRVVNPSFJM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579444) is (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1cccc(COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)c1.

What is the InChIKey of (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is PFSCDRVVNPSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6S2/c1-16-5-4-6-17(13-16)15-42-23-8-3-2-7-20(23)24-25-21-14-22(28(25)43-30-29(24)44-33(39)34-30)27-26(21)31(37)35(32(27)38)18-9-11-19(12-10-18)36(40)41/h2-13,21-22,24-28H,14-15H2,1H3,(H,34,39).

What are the key properties of (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 625.73 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[2-[(3-methylphenyl)methoxy]phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78579444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).