1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C91H99N15O8S12 — CID 158509547

About 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 158509547) has the molecular formula C91H99N15O8S12 and a molecular weight of 1915.69 g/mol. Its IUPAC name is 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 158509547
• Molecular Formula: C91H99N15O8S12
• Molecular Weight: 1915.69 g/mol
• Exact Mass: 1913.44
• IUPAC Name: 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)CCCO)c3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N
• InChI: InChI=1S/C24H25N3O3S3.C23H26N4OS3.C23H23N3O3S3.C21H25N5OS3/c1-2-3-12-33(30)24-21(25)20-17(14-18(27-23(20)32-24)22-26-9-11-31-22)15-6-4-7-16(13-15)19(29)8-5-10-28;1-4-5-12-31(28)23-20(24)19-17(16-8-6-15(7-9-16)14-27(2)3)13-18(26-22(19)30-23)21-25-10-11-29-21;1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21;1-5-6-9-30(27)21-17(22)16-13(15-11-24-18(12(2)3)26(15)4)10-14(25-20(16)29-21)19-23-7-8-28-19/h4,6-7,9,11,13-14,28H,2-3,5,8,10,12,25H2,1H3;6-11,13H,4-5,12,14,24H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;7-8,10-12H,5-6,9,22H2,1-4H3
• InChIKey: HKWNSVXLDUOOAF-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 360.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.69
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 158509547) is 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(C)=O)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)CCCO)c3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N.

What is the InChIKey of 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is HKWNSVXLDUOOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S3.C23H26N4OS3.C23H23N3O3S3.C21H25N5OS3/c1-2-3-12-33(30)24-21(25)20-17(14-18(27-23(20)32-24)22-26-9-11-31-22)15-6-4-7-16(13-15)19(29)8-5-10-28;1-4-5-12-31(28)23-20(24)19-17(16-8-6-15(7-9-16)14-27(2)3)13-18(26-22(19)30-23)21-25-10-11-29-21;1-3-4-11-32(28)23-20(24)19-17(16-7-5-15(6-8-16)13-29-14(2)27)12-18(26-22(19)31-23)21-25-9-10-30-21;1-5-6-9-30(27)21-17(22)16-13(15-11-24-18(12(2)3)26(15)4)10-14(25-20(16)29-21)19-23-7-8-28-19/h4,6-7,9,11,13-14,28H,2-3,5,8,10,12,25H2,1H3;6-11,13H,4-5,12,14,24H2,1-3H3;5-10,12H,3-4,11,13,24H2,1-2H3;7-8,10-12H,5-6,9,22H2,1-4H3.

What are the key properties of 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 1915.69 g/mol, XLogP of 22.24, 33 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl acetate;2-butylsulfinyl-4-[4-[(dimethylamino)methyl]phenyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 158509547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).