[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate

C27H39N4O2S+ — CID 135998136

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate (PubChem CID 135998136) has the molecular formula C27H39N4O2S+ and a molecular weight of 483.70 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate.

Molecular Properties

• Compound Name: [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate
• PubChem CID: 135998136
• Molecular Formula: C27H39N4O2S+
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.28
• IUPAC Name: [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate
• SMILES: CCCC(C)(CCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
• InChI: InChI=1S/C27H39N4O2S/c1-6-12-27(4,13-7-2)26(32)33-19-31(5)16-14-30(15-17-31)24-21-18-20(3)34-25(21)29-23-11-9-8-10-22(23)28-24/h8-11,18,29H,6-7,12-17,19H2,1-5H3/q+1
• InChIKey: COBHSISEPCBVJJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate?

The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate (CID 135998136) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate.

What is the SMILES notation for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate?

The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate is CCCC(C)(CCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.

What is the InChIKey of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate?

The InChIKey is COBHSISEPCBVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N4O2S/c1-6-12-27(4,13-7-2)26(32)33-19-31(5)16-14-30(15-17-31)24-21-18-20(3)34-25(21)29-23-11-9-8-10-22(23)28-24/h8-11,18,29H,6-7,12-17,19H2,1-5H3/q+1.

What are the key properties of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate?

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate has a molecular weight of 483.70 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-methyl-2-propylpentanoate is sourced from PubChem (CID 135998136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).