2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
C96H88N18O5S15 — CID 157082606
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
SMILESCCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1.CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ncccn3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1Nc1ncncc1-3.CCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cncnc3)c2c1N
InChIInChI=1S/C22H21NOS3.C21H19NOS3.C18H15N5OS3.C18H17N5OS3.C17H16N6OS3/c1-3-4-13-27(24)22-15(2)20-17(16-9-6-5-7-10-16)14-18(23-21(20)26-22)19-11-8-12-25-19;1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19;1-2-3-6-27(24)18-14-13-10(11-8-19-9-21-15(11)23-14)7-12(22-17(13)26-18)16-20-4-5-25-16;1-2-3-9-27(24)18-14(19)13-11(15-20-5-4-6-21-15)10-12(23-17(13)26-18)16-22-7-8-25-16;1-2-3-6-27(24)17-12(18)11-13(10-7-19-9-20-8-10)22-14(23-15(11)26-17)16-21-4-5-25-16/h5-12,14H,3-4,13H2,1-2H3;4-11,13-14H,2-3,12H2,1H3;4-5,7-9H,2-3,6H2,1H3,(H,19,21,23);4-8,10H,2-3,9,19H2,1H3;4-5,7-9H,2-3,6,18H2,1H3
InChIKeyADSMXXQWVLTNJL-UHFFFAOYSA-N
MW2054.89 g/mol
LogP26.48
Rot. Bonds29
About 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene (PubChem CID 157082606) has the molecular formula C96H88N18O5S15 and a molecular weight of 2054.89 g/mol. Its IUPAC name is 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.
Molecular Properties
| Compound Name | 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene |
|---|---|
| PubChem CID | 157082606 |
| Molecular Formula | C96H88N18O5S15 |
| Molecular Weight | 2054.89 g/mol |
| Exact Mass | 2052.30 |
| IUPAC Name | 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene |
| SMILES | CCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1.CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ncccn3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1Nc1ncncc1-3.CCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cncnc3)c2c1N |
| InChI | InChI=1S/C22H21NOS3.C21H19NOS3.C18H15N5OS3.C18H17N5OS3.C17H16N6OS3/c1-3-4-13-27(24)22-15(2)20-17(16-9-6-5-7-10-16)14-18(23-21(20)26-22)19-11-8-12-25-19;1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19;1-2-3-6-27(24)18-14-13-10(11-8-19-9-21-15(11)23-14)7-12(22-17(13)26-18)16-20-4-5-25-16;1-2-3-9-27(24)18-14(19)13-11(15-20-5-4-6-21-15)10-12(23-17(13)26-18)16-22-7-8-25-16;1-2-3-6-27(24)17-12(18)11-13(10-7-19-9-20-8-10)22-14(23-15(11)26-17)16-21-4-5-25-16/h5-12,14H,3-4,13H2,1-2H3;4-11,13-14H,2-3,12H2,1H3;4-5,7-9H,2-3,6H2,1H3,(H,19,21,23);4-8,10H,2-3,9,19H2,1H3;4-5,7-9H,2-3,6,18H2,1H3 |
| InChIKey | ADSMXXQWVLTNJL-UHFFFAOYSA-N |
| XLogP | 26.48 |
| TPSA | 342.77 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2054.89 |
| LogP ≤ 5 | 26.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The IUPAC name of 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene (CID 157082606) is 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.
What is the SMILES notation for 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The canonical SMILES for 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is CCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1.CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1C.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ncccn3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc3c2c1Nc1ncncc1-3.CCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cncnc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The InChIKey is ADSMXXQWVLTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS3.C21H19NOS3.C18H15N5OS3.C18H17N5OS3.C17H16N6OS3/c1-3-4-13-27(24)22-15(2)20-17(16-9-6-5-7-10-16)14-18(23-21(20)26-22)19-11-8-12-25-19;1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19;1-2-3-6-27(24)18-14-13-10(11-8-19-9-21-15(11)23-14)7-12(22-17(13)26-18)16-20-4-5-25-16;1-2-3-9-27(24)18-14(19)13-11(15-20-5-4-6-21-15)10-12(23-17(13)26-18)16-22-7-8-25-16;1-2-3-6-27(24)17-12(18)11-13(10-7-19-9-20-8-10)22-14(23-15(11)26-17)16-21-4-5-25-16/h5-12,14H,3-4,13H2,1-2H3;4-11,13-14H,2-3,12H2,1H3;4-5,7-9H,2-3,6H2,1H3,(H,19,21,23);4-8,10H,2-3,9,19H2,1H3;4-5,7-9H,2-3,6,18H2,1H3.
What are the key properties of 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene has a molecular weight of 2054.89 g/mol, XLogP of 26.48, 29 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-3-methyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine;2-butylsulfinyl-4-pyrimidin-2-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-pyrimidin-5-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;10-butylsulfinyl-14-(1,3-thiazol-2-yl)-11-thia-4,6,8,13-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is sourced from PubChem (CID 157082606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157082606 — identifiers, structure, computed properties (public domain)
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