2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C94H104N16O15PS12+ — CID 157356347

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 157356347) has the molecular formula C94H104N16O15PS12+ and a molecular weight of 2113.74 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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 157356347
• Molecular Formula: C94H104N16O15PS12+
• Molecular Weight: 2113.74 g/mol
• Exact Mass: 2111.42
• IUPAC Name: 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCCO)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOO[P+](=O)O)cc3)c2c1N
• InChI: InChI=1S/C26H30N4O4S3.C24H27N5O3S3.C22H24N4O2S3.C22H22N3O6PS3/c1-4-5-14-37(32)26-23(27)22-19(15-20(29-25(22)36-26)24-28-10-13-35-24)17-6-8-18(9-7-17)33-11-12-34-21(31)16-30(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(28)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)29-9-10-30-31-32(26)27/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3;4-7,9,11,13,30H,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/p+1
• InChIKey: WDVFNEJVCOTWES-UHFFFAOYSA-O
• XLogP: 19.90
• TPSA: 475.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2113.74
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 157356347) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;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 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)NCCO)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CN(C)C)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOO[P+](=O)O)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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is WDVFNEJVCOTWES-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N4O4S3.C24H27N5O3S3.C22H24N4O2S3.C22H22N3O6PS3/c1-4-5-14-37(32)26-23(27)22-19(15-20(29-25(22)36-26)24-28-10-13-35-24)17-6-8-18(9-7-17)33-11-12-34-21(31)16-30(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(28)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)29-9-10-30-31-32(26)27/h6-10,13,15H,4-5,11-12,14,16,27H2,1-3H3;4-7,9,11,13,30H,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/p+1.

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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;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 2113.74 g/mol, XLogP of 19.90, 43 rotatable bonds, 9 hydrogen bond donors, and 36 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]ethyl 2-(dimethylamino)acetate;2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium;1-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-3-(2-hydroxyethyl)urea;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 157356347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).