2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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

C111H120N20O10S15 — CID 159761563

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)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.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIInChI=1S/C24H25N3O3S3.C23H26N4OS3.C22H21N3O4S3.C21H23N5OS3.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;1-2-3-10-32(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;1-3-4-9-30(27)21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-8-28-19;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;4-9,11H,2-3,10,12,23H2,1H3,(H,26,27);7-8,10-12H,3-6,9,22H2,1-2H3;7-8,10-12H,5-6,9,22H2,1-4H3
InChIKeyNEYNBZNCAUYBPX-UHFFFAOYSA-N
MW2375.32 g/mol
LogP26.83
Rot. Bonds41

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 159761563) has the molecular formula C111H120N20O10S15 and a molecular weight of 2375.32 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;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 CID159761563
Molecular FormulaC111H120N20O10S15
Molecular Weight2375.32 g/mol
Exact Mass2372.53
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCC(=O)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.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)c2c1N
InChIInChI=1S/C24H25N3O3S3.C23H26N4OS3.C22H21N3O4S3.C21H23N5OS3.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;1-2-3-10-32(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;1-3-4-9-30(27)21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-8-28-19;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;4-9,11H,2-3,10,12,23H2,1H3,(H,26,27);7-8,10-12H,3-6,9,22H2,1-2H3;7-8,10-12H,5-6,9,22H2,1-4H3
InChIKeyNEYNBZNCAUYBPX-UHFFFAOYSA-N
XLogP26.83
TPSA467.06 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002375.32
LogP ≤ 526.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Analyze 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 with MolForge

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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;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 159761563) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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(OCC(=O)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.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C4CC4)n3C)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;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 NEYNBZNCAUYBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S3.C23H26N4OS3.C22H21N3O4S3.C21H23N5OS3.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;1-2-3-10-32(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;1-3-4-9-30(27)21-17(22)16-13(15-11-24-18(26(15)2)12-5-6-12)10-14(25-20(16)29-21)19-23-7-8-28-19;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;4-9,11H,2-3,10,12,23H2,1H3,(H,26,27);7-8,10-12H,3-6,9,22H2,1-2H3;7-8,10-12H,5-6,9,22H2,1-4H3.
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;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]acetic acid;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 2375.32 g/mol, XLogP of 26.83, 41 rotatable bonds, 7 hydrogen bond donors, and 39 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;1-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]-4-hydroxybutan-1-one;2-butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;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 159761563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).