(10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C27H25N3O3S2 — CID 43842136

About (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 43842136) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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: (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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: 43842136
• Molecular Formula: C27H25N3O3S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.13
• IUPAC Name: (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)[C@@H]23)cc1
• InChI: InChI=1S/C27H25N3O3S2/c1-29(2)14-10-8-13(9-11-14)18-19-16-12-17(22(19)34-24-23(18)35-27(33)28-24)21-20(16)25(31)30(26(21)32)15-6-4-3-5-7-15/h3-11,16-22H,12H2,1-2H3,(H,28,33)/t16?,17?,18?,19-,20?,21?,22?/m0/s1
• InChIKey: RGZQBXLWGJSYLU-PVPDUZPASA-N
• XLogP: 4.18
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43842136) is (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)[C@@H]23)cc1.

What is the InChIKey of (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 RGZQBXLWGJSYLU-PVPDUZPASA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-29(2)14-10-8-13(9-11-14)18-19-16-12-17(22(19)34-24-23(18)35-27(33)28-24)21-20(16)25(31)30(26(21)32)15-6-4-3-5-7-15/h3-11,16-22H,12H2,1-2H3,(H,28,33)/t16?,17?,18?,19-,20?,21?,22?/m0/s1.

What are the key properties of (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 503.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-9-[4-(dimethylamino)phenyl]-14-phenyl-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 43842136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).