2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C22H33IN4O4S — CID 143185811

About 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 143185811) has the molecular formula C22H33IN4O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 143185811
• Molecular Formula: C22H33IN4O4S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.13
• IUPAC Name: 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• SMILES: COCCN1CCN(CCOc2c(C)nc3sc(C(=O)OC(C)(C)I)c(N)c3c2C)CC1
• InChI: InChI=1S/C22H33IN4O4S/c1-14-16-17(24)19(21(28)31-22(3,4)23)32-20(16)25-15(2)18(14)30-13-11-27-8-6-26(7-9-27)10-12-29-5/h6-13,24H2,1-5H3
• InChIKey: SUSRCMZAHAFQEF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 143185811) is 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is COCCN1CCN(CCOc2c(C)nc3sc(C(=O)OC(C)(C)I)c(N)c3c2C)CC1.

What is the InChIKey of 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is SUSRCMZAHAFQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33IN4O4S/c1-14-16-17(24)19(21(28)31-22(3,4)23)32-20(16)25-15(2)18(14)30-13-11-27-8-6-26(7-9-27)10-12-29-5/h6-13,24H2,1-5H3.

What are the key properties of 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 576.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodopropan-2-yl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 143185811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).