3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione

C37H32N4O4S2 — CID 11296779

About 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione

3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione (PubChem CID 11296779) has the molecular formula C37H32N4O4S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
• PubChem CID: 11296779
• Molecular Formula: C37H32N4O4S2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.19
• IUPAC Name: 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
• SMILES: CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O
• InChI: InChI=1S/C37H32N4O4S2/c1-38(14-16-40-34(42)26-8-3-6-24-22-10-18-46-30(22)20-28(32(24)26)36(40)44)12-5-13-39(2)15-17-41-35(43)27-9-4-7-25-23-11-19-47-31(23)21-29(33(25)27)37(41)45/h3-4,6-11,18-21H,5,12-17H2,1-2H3
• InChIKey: BTOUXBIKDFEGTL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?

The IUPAC name of 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione (CID 11296779) is 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione.

What is the SMILES notation for 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?

The canonical SMILES for 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione is CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2sccc23)C1=O.

What is the InChIKey of 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?

The InChIKey is BTOUXBIKDFEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O4S2/c1-38(14-16-40-34(42)26-8-3-6-24-22-10-18-46-30(22)20-28(32(24)26)36(40)44)12-5-13-39(2)15-17-41-35(43)27-9-4-7-25-23-11-19-47-31(23)21-29(33(25)27)37(41)45/h3-4,6-11,18-21H,5,12-17H2,1-2H3.

What are the key properties of 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione?

3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione has a molecular weight of 660.82 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-(2,4-dioxo-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione is sourced from PubChem (CID 11296779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).