(1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide

C25H22N4O4S3 — CID 158862812

About (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide

(1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide (PubChem CID 158862812) has the molecular formula C25H22N4O4S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide.

Molecular Properties

• Compound Name: (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide
• PubChem CID: 158862812
• Molecular Formula: C25H22N4O4S3
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.08
• IUPAC Name: (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide
• SMILES: O=S=O.[C-]#[N+][C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1cn(-c2ccccc2)c2ccccc12)N(C)C3=O
• InChI: InChI=1S/C25H22N4O2S2.O2S/c1-23(26-3)15-25-22(31)27(4)24(2,32-33-25)21(30)29(25)20(23)18-14-28(16-10-6-5-7-11-16)19-13-9-8-12-17(18)19;1-3-2/h5-14,20H,15H2,1-2,4H3;/t20?,23-,24-,25-;/m0./s1
• InChIKey: JAVXFEYWIHWUBT-KIIVNTQPSA-N
• XLogP: 4.19
• TPSA: 84.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide?

The IUPAC name of (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide (CID 158862812) is (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide.

What is the SMILES notation for (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide?

The canonical SMILES for (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide is O=S=O.[C-]#[N+][C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1cn(-c2ccccc2)c2ccccc12)N(C)C3=O.

What is the InChIKey of (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide?

The InChIKey is JAVXFEYWIHWUBT-KIIVNTQPSA-N. The full InChI is InChI=1S/C25H22N4O2S2.O2S/c1-23(26-3)15-25-22(31)27(4)24(2,32-33-25)21(30)29(25)20(23)18-14-28(16-10-6-5-7-11-16)19-13-9-8-12-17(18)19;1-3-2/h5-14,20H,15H2,1-2,4H3;/t20?,23-,24-,25-;/m0./s1.

What are the key properties of (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide?

(1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide has a molecular weight of 538.68 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S)-3-isocyano-3,7,11-trimethyl-4-(1-phenylindol-3-yl)-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione;sulfur dioxide is sourced from PubChem (CID 158862812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).