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

C25H41N5O2S2 — CID 11562505

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

O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11562505) has the molecular formula C25H41N5O2S2 and a molecular weight of 507.77 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

• Compound Name: O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
• PubChem CID: 11562505
• Molecular Formula: C25H41N5O2S2
• Molecular Weight: 507.77 g/mol
• Exact Mass: 507.27
• IUPAC Name: O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
• SMILES: Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1
• InChI: InChI=1S/C25H41N5O2S2/c1-17-19-20(26)22(24(33)32-25(3,4)5)34-23(19)27-18(2)21(17)31-16-15-30-13-11-29(12-14-30)10-8-9-28(6)7/h8-16,26H2,1-7H3
• InChIKey: LOIQXRXJLOJOHZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 67.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

The IUPAC name of O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11562505) is O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-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-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?

The canonical SMILES for O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(CCCN(C)C)CC1.

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

The InChIKey is LOIQXRXJLOJOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2S2/c1-17-19-20(26)22(24(33)32-25(3,4)5)34-23(19)27-18(2)21(17)31-16-15-30-13-11-29(12-14-30)10-8-9-28(6)7/h8-16,26H2,1-7H3.

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

O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 507.77 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-tert-butyl 3-amino-5-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11562505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).