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-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C86H95N17O8S12 — CID 157296341

About 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-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 157296341) has the molecular formula C86H95N17O8S12 and a molecular weight of 1879.62 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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 157296341
• Molecular Formula: C86H95N17O8S12
• Molecular Weight: 1879.62 g/mol
• Exact Mass: 1877.42
• IUPAC Name: 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-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-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(COCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(OCCC)C3)c2c1N
• InChI: InChI=1S/C24H27N5O3S3.C22H24N4O2S3.C21H24N4O2S3.C19H20N4OS3/c1-2-3-12-35(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;1-2-3-10-31(27)22-19(24)18-16(15-6-4-14(5-7-15)12-28-13-23)11-17(26-21(18)30-22)20-25-8-9-29-20;1-3-5-9-30(26)21-18(22)17-14(13-10-16(24-12-13)27-7-4-2)11-15(25-20(17)29-21)19-23-6-8-28-19;1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-18(15)26-19)17-21-5-6-25-17/h4-7,9,11,13,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31);4-9,11H,2-3,10,12-13,23-24H2,1H3;6,8,11-12H,3-5,7,9-10,22H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3
• InChIKey: BBJVBUXDUZMGCH-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 406.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.62
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 157296341) is 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-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-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(COCN)cc3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(OCCC)C3)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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is BBJVBUXDUZMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S3.C22H24N4O2S3.C21H24N4O2S3.C19H20N4OS3/c1-2-3-12-35(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;1-2-3-10-31(27)22-19(24)18-16(15-6-4-14(5-7-15)12-28-13-23)11-17(26-21(18)30-22)20-25-8-9-29-20;1-3-5-9-30(26)21-18(22)17-14(13-10-16(24-12-13)27-7-4-2)11-15(25-20(17)29-21)19-23-6-8-28-19;1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-18(15)26-19)17-21-5-6-25-17/h4-7,9,11,13,30H,2-3,8,10,12,14,25H2,1H3,(H2,27,28,31);4-9,11H,2-3,10,12-13,23-24H2,1H3;6,8,11-12H,3-5,7,9-10,22H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3.

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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 1879.62 g/mol, XLogP of 19.97, 33 rotatable bonds, 8 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]methyl]-3-(2-hydroxyethyl)urea;4-[4-(aminomethoxymethyl)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-4-(2-propoxy-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 157296341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).