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

C33H28N2O4S2 — CID 78579230

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

(9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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 78579230) has the molecular formula C33H28N2O4S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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: 78579230
• Molecular Formula: C33H28N2O4S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.15
• IUPAC Name: (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccccc3OCc3ccccc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C33H28N2O4S2/c1-17-11-13-19(14-12-17)35-31(36)26-21-15-22(27(26)32(35)37)28-25(21)24(29-30(40-28)34-33(38)41-29)20-9-5-6-10-23(20)39-16-18-7-3-2-4-8-18/h2-14,21-22,24-28H,15-16H2,1H3,(H,34,38)
• InChIKey: GYEMBDQHRREVGQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579230) is (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccccc3OCc3ccccc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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 GYEMBDQHRREVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4S2/c1-17-11-13-19(14-12-17)35-31(36)26-21-15-22(27(26)32(35)37)28-25(21)24(29-30(40-28)34-33(38)41-29)20-9-5-6-10-23(20)39-16-18-7-3-2-4-8-18/h2-14,21-22,24-28H,15-16H2,1H3,(H,34,38).

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

(9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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 580.73 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-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 78579230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).