O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

C22H34N4O2S2 — CID 11561486

About O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11561486) has the molecular formula C22H34N4O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

• Compound Name: O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
• PubChem CID: 11561486
• Molecular Formula: C22H34N4O2S2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.21
• IUPAC Name: O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
• SMILES: CCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1
• InChI: InChI=1S/C22H34N4O2S2/c1-7-25-8-10-26(11-9-25)12-13-27-18-14(2)16-17(23)19(21(29)28-22(4,5)6)30-20(16)24-15(18)3/h7-13,23H2,1-6H3
• InChIKey: VNUKJMCDRKSDFM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 63.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

The IUPAC name of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11561486) is O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

What is the SMILES notation for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

The canonical SMILES for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is CCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1.

What is the InChIKey of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

The InChIKey is VNUKJMCDRKSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S2/c1-7-25-8-10-26(11-9-25)12-13-27-18-14(2)16-17(23)19(21(29)28-22(4,5)6)30-20(16)24-15(18)3/h7-13,23H2,1-6H3.

What are the key properties of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 450.67 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).