[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

C85H91N17O11S12 — CID 157435933

About [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (PubChem CID 157435933) has the molecular formula C85H91N17O11S12 and a molecular weight of 1911.57 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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
• PubChem CID: 157435933
• Molecular Formula: C85H91N17O11S12
• Molecular Weight: 1911.57 g/mol
• Exact Mass: 1909.37
• IUPAC Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.COCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.COCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
• InChI: InChI=1S/C25H28N4O3S3.C23H23N3O4S3.C19H21N5O2S3.C18H19N5O2S3/c1-4-5-12-35(31)25-22(26)21-18(13-19(28-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)15-32-20(30)14-29(2)3;1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;1-11-22-10-14(24(11)2)12-9-13(17-21-5-7-27-17)23-18-15(12)16(20)19(28-18)29(25)8-4-6-26-3;1-10-21-9-13(23(10)2)11-8-12(16-20-4-6-26-16)22-17-14(11)15(19)18(27-17)28(24)7-5-25-3/h6-11,13H,4-5,12,14-15,26H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;5,7,9-10H,4,6,8,20H2,1-3H3;4,6,8-9H,5,7,19H2,1-3H3
• InChIKey: BRCDOUFRDYQQFP-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 394.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.57
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?

The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (CID 157435933) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate.

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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?

The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.COCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.COCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?

The InChIKey is BRCDOUFRDYQQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S3.C23H23N3O4S3.C19H21N5O2S3.C18H19N5O2S3/c1-4-5-12-35(31)25-22(26)21-18(13-19(28-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)15-32-20(30)14-29(2)3;1-3-4-11-33(28)23-20(24)19-16(12-17(26-22(19)32-23)21-25-9-10-31-21)14-5-7-15(8-6-14)30-13-18(27)29-2;1-11-22-10-14(24(11)2)12-9-13(17-21-5-7-27-17)23-18-15(12)16(20)19(28-18)29(25)8-4-6-26-3;1-10-21-9-13(23(10)2)11-8-12(16-20-4-6-26-16)22-17-14(11)15(19)18(27-17)28(24)7-5-25-3/h6-11,13H,4-5,12,14-15,26H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;5,7,9-10H,4,6,8,20H2,1-3H3;4,6,8-9H,5,7,19H2,1-3H3.

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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate has a molecular weight of 1911.57 g/mol, XLogP of 17.63, 32 rotatable bonds, 4 hydrogen bond donors, and 36 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]methyl 2-(dimethylamino)acetate;4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;4-(2,3-dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate is sourced from PubChem (CID 157435933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).