4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C21H23N5O2S3 — CID 118059043

About 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059043) has the molecular formula C21H23N5O2S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 118059043
• Molecular Formula: C21H23N5O2S3
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.10
• IUPAC Name: 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: COCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
• InChI: InChI=1S/C21H23N5O2S3/c1-26-15(11-24-18(26)12-4-5-12)13-10-14(19-23-6-8-29-19)25-20-16(13)17(22)21(30-20)31(27)9-3-7-28-2/h6,8,10-12H,3-5,7,9,22H2,1-2H3
• InChIKey: DQPFUMRMTLIZPZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059043) is 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is COCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N.

What is the InChIKey of 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is DQPFUMRMTLIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S3/c1-26-15(11-24-18(26)12-4-5-12)13-10-14(19-23-6-8-29-19)25-20-16(13)17(22)21(30-20)31(27)9-3-7-28-2/h6,8,10-12H,3-5,7,9,22H2,1-2H3.

What are the key properties of 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 473.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclopropyl-3-methylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).