N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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
C111H124N22O10S15 — CID 162023497
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N.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(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(OCCC)C3)c2c1N
InChIInChI=1S/C25H29N5O2S3.C24H27N5O3S3.C22H24N4O2S3.C21H24N4O2S3.C19H20N4OS3/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;1-3-5-9-30(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/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,31);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;6,8,11-12H,3-5,7,9-10,22H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3
InChIKeyYVBCWCBVKVDDHX-UHFFFAOYSA-N
MW2407.36 g/mol
LogP24.63
Rot. Bonds43
About N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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
N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 162023497) has the molecular formula C111H124N22O10S15 and a molecular weight of 2407.36 g/mol. Its IUPAC name is N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 | N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 | 162023497 |
| Molecular Formula | C111H124N22O10S15 |
| Molecular Weight | 2407.36 g/mol |
| Exact Mass | 2404.57 |
| IUPAC Name | N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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)CN(C)C)cc3)c2c1N.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(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(OCCC)C3)c2c1N |
| InChI | InChI=1S/C25H29N5O2S3.C24H27N5O3S3.C22H24N4O2S3.C21H24N4O2S3.C19H20N4OS3/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;1-3-5-9-30(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/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,31);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;6,8,11-12H,3-5,7,9-10,22H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3 |
| InChIKey | YVBCWCBVKVDDHX-UHFFFAOYSA-N |
| XLogP | 24.63 |
| TPSA | 507.25 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2407.36 |
| LogP ≤ 5 | 24.63 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 162023497) is N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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)CN(C)C)cc3)c2c1N.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(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(C3=CN=C(OCCC)C3)c2c1N.
What is the InChIKey of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 YVBCWCBVKVDDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S3.C24H27N5O3S3.C22H24N4O2S3.C21H24N4O2S3.C19H20N4OS3/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;1-3-5-9-30(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/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,31);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;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 N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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?
N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 2407.36 g/mol, XLogP of 24.63, 43 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide;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-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 162023497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162023497 — identifiers, structure, computed properties (public domain)
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