2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

C92H95N13O14S12 — CID 158209584

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (PubChem CID 158209584) has the molecular formula C92H95N13O14S12 and a molecular weight of 1991.65 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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: 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate
• PubChem CID: 158209584
• Molecular Formula: C92H95N13O14S12
• Molecular Weight: 1991.65 g/mol
• Exact Mass: 1989.38
• IUPAC Name: 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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)O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
• InChI: InChI=1S/C25H28N4O3S3.C23H23N3O4S3.C22H21N3O4S3.C22H23N3O3S3/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;1-2-3-10-32(28)22-19(23)18-15(13-4-6-14(7-5-13)29-12-17(26)27)11-16(25-21(18)31-22)20-24-8-9-30-20;1-2-3-12-31(27)22-19(23)18-16(14-4-6-15(7-5-14)28-10-9-26)13-17(25-21(18)30-22)20-24-8-11-29-20/h6-11,13H,4-5,12,14-15,26H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;4-9,11H,2-3,10,12,23H2,1H3,(H,26,27);4-8,11,13,26H,2-3,9-10,12,23H2,1H3
• InChIKey: GBXHRDDQVGQJHB-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 416.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.65
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate (CID 158209584) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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)O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)OC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N.

What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 GBXHRDDQVGQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S3.C23H23N3O4S3.C22H21N3O4S3.C22H23N3O3S3/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;1-2-3-10-32(28)22-19(23)18-15(13-4-6-14(7-5-13)29-12-17(26)27)11-16(25-21(18)31-22)20-24-8-9-30-20;1-2-3-12-31(27)22-19(23)18-16(14-4-6-15(7-5-14)28-10-9-26)13-17(25-21(18)30-22)20-24-8-11-29-20/h6-11,13H,4-5,12,14-15,26H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;4-9,11H,2-3,10,12,23H2,1H3,(H,26,27);4-8,11,13,26H,2-3,9-10,12,23H2,1H3.

What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;methyl 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetate?

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 1991.65 g/mol, XLogP of 20.30, 37 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate;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 158209584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).