1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C93H106N17O13PS12 — CID 158608576

About 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 158608576) has the molecular formula C93H106N17O13PS12 and a molecular weight of 2085.75 g/mol. Its IUPAC name is 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 158608576
• Molecular Formula: C93H106N17O13PS12
• Molecular Weight: 2085.75 g/mol
• Exact Mass: 2083.45
• IUPAC Name: 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)C1=C(N)C2C(=NC(c3nccs3)=CC2c2ccc(CNC(=O)NCCO)cc2)S1.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOP(=O)(O)O)cc3)c2c1N
• InChI: InChI=1S/C25H29N5O2S3.C24H29N5O3S3.C22H24N4O2S3.C22H24N3O6PS3/c1-4-5-12-35(32)25-22(26)21-18(13-19(29-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)14-28-20(31)15-30(2)3;1-2-3-12-35(32)23-20(25)19-17(13-18(29-22(19)34-23)21-26-9-11-33-21)16-6-4-15(5-7-16)14-28-24(31)27-8-10-30;1-2-3-12-31(27)22-19(24)18-16(14-4-6-15(7-5-14)28-10-8-23)13-17(26-21(18)30-22)20-25-9-11-29-20;1-2-3-12-35(29)22-19(23)18-16(13-17(25-21(18)34-22)20-24-8-11-33-20)14-4-6-15(7-5-14)30-9-10-31-32(26,27)28/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,31);4-7,9,11,13,17,19,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31);4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3;4-8,11,13H,2-3,9-10,12,23H2,1H3,(H2,26,27,28)
• InChIKey: HWNVDWJHGYZSOE-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 479.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.75
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 158608576) is 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)C1=C(N)C2C(=NC(c3nccs3)=CC2c2ccc(CNC(=O)NCCO)cc2)S1.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOP(=O)(O)O)cc3)c2c1N.

What is the InChIKey of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is HWNVDWJHGYZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S3.C24H29N5O3S3.C22H24N4O2S3.C22H24N3O6PS3/c1-4-5-12-35(32)25-22(26)21-18(13-19(29-24(21)34-25)23-27-10-11-33-23)17-8-6-16(7-9-17)14-28-20(31)15-30(2)3;1-2-3-12-35(32)23-20(25)19-17(13-18(29-22(19)34-23)21-26-9-11-33-21)16-6-4-15(5-7-16)14-28-24(31)27-8-10-30;1-2-3-12-31(27)22-19(24)18-16(14-4-6-15(7-5-14)28-10-8-23)13-17(26-21(18)30-22)20-25-9-11-29-20;1-2-3-12-35(29)22-19(23)18-16(13-17(25-21(18)34-22)20-24-8-11-33-20)14-4-6-15(7-5-14)30-9-10-31-32(26,27)28/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,31);4-7,9,11,13,17,19,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31);4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3;4-8,11,13H,2-3,9-10,12,23H2,1H3,(H2,26,27,28).

What are the key properties of 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 2085.75 g/mol, XLogP of 18.24, 40 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-3a,4-dihydrothieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate;N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 158608576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).