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

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).