[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol

C26H32N4O4S3 — CID 146411092

About [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol (PubChem CID 146411092) has the molecular formula C26H32N4O4S3 and a molecular weight of 560.77 g/mol. Its IUPAC name is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol.

Molecular Properties

• Compound Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol
• PubChem CID: 146411092
• Molecular Formula: C26H32N4O4S3
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.16
• IUPAC Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(O)OCCN(C)C)cc3)c2c1N
• InChI: InChI=1S/C26H32N4O4S3/c1-4-5-14-37(32)25-22(27)21-19(15-20(29-24(21)36-25)23-28-10-13-35-23)18-8-6-17(7-9-18)16-34-26(31)33-12-11-30(2)3/h6-10,13,15,26,31H,4-5,11-12,14,16,27H2,1-3H3
• InChIKey: ZYKHIYUEDHVHJJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol?

The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol (CID 146411092) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol.

What is the SMILES notation for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol?

The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(O)OCCN(C)C)cc3)c2c1N.

What is the InChIKey of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol?

The InChIKey is ZYKHIYUEDHVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S3/c1-4-5-14-37(32)25-22(27)21-19(15-20(29-24(21)36-25)23-28-10-13-35-23)18-8-6-17(7-9-18)16-34-26(31)33-12-11-30(2)3/h6-10,13,15,26,31H,4-5,11-12,14,16,27H2,1-3H3.

What are the key properties of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol?

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol has a molecular weight of 560.77 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy-[2-(dimethylamino)ethoxy]methanol is sourced from PubChem (CID 146411092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).