1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C93H100ClN15O9S12 — CID 159161396

About 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 159161396) has the molecular formula C93H100ClN15O9S12 and a molecular weight of 1992.18 g/mol. Its IUPAC name is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 159161396
• Molecular Formula: C93H100ClN15O9S12
• Molecular Weight: 1992.18 g/mol
• Exact Mass: 1989.42
• IUPAC Name: 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CCC(=O)CCC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CCCCl)cc3)c2c1N
• InChI: InChI=1S/C26H29N3O2S3.C25H26ClN3O3S3.C23H24N4O2S3.C19H21N5O2S3/c1-3-5-15-34(31)26-23(27)22-20(16-21(29-25(22)33-26)24-28-13-14-32-24)18-10-7-17(8-11-18)9-12-19(30)6-4-2;1-2-3-13-35(31)25-22(27)21-18(14-19(29-24(21)34-25)23-28-11-12-33-23)17-8-6-16(7-9-17)15-32-20(30)5-4-10-26;1-3-4-11-32(29)23-20(24)19-17(16-7-5-15(6-8-16)13-26-14(2)28)12-18(27-22(19)31-23)21-25-9-10-30-21;1-4-5-8-29(25,26)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-6-7-27-17/h7-8,10-11,13-14,16H,3-6,9,12,15,27H2,1-2H3;6-9,11-12,14H,2-5,10,13,15,27H2,1H3;5-10,12H,3-4,11,13,24H2,1-2H3,(H,26,28);6-7,9-10H,4-5,8,20H2,1-3H3
• InChIKey: KKNGTBQXFKMACY-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 382.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.18
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 159161396) is 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CCC(=O)CCC)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CCCCl)cc3)c2c1N.

What is the InChIKey of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is KKNGTBQXFKMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S3.C25H26ClN3O3S3.C23H24N4O2S3.C19H21N5O2S3/c1-3-5-15-34(31)26-23(27)22-20(16-21(29-25(22)33-26)24-28-13-14-32-24)18-10-7-17(8-11-18)9-12-19(30)6-4-2;1-2-3-13-35(31)25-22(27)21-18(14-19(29-24(21)34-25)23-28-11-12-33-23)17-8-6-16(7-9-17)15-32-20(30)5-4-10-26;1-3-4-11-32(29)23-20(24)19-17(16-7-5-15(6-8-16)13-26-14(2)28)12-18(27-22(19)31-23)21-25-9-10-30-21;1-4-5-8-29(25,26)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-6-7-27-17/h7-8,10-11,13-14,16H,3-6,9,12,15,27H2,1-2H3;6-9,11-12,14H,2-5,10,13,15,27H2,1H3;5-10,12H,3-4,11,13,24H2,1-2H3,(H,26,28);6-7,9-10H,4-5,8,20H2,1-3H3.

What are the key properties of 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 1992.18 g/mol, XLogP of 23.01, 36 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]hexan-3-one;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]acetamide;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl 4-chlorobutanoate;2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 159161396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).