2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

C39H32N8O3S5 — CID 156837710

About 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 156837710) has the molecular formula C39H32N8O3S5 and a molecular weight of 821.07 g/mol. Its IUPAC name is 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
• PubChem CID: 156837710
• Molecular Formula: C39H32N8O3S5
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.12
• IUPAC Name: 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
• SMILES: Nc1c(S(=O)C2CC(Nc3ccc(-c4cc(-c5nccs5)c5c(N)c(S(=O)C6CCC6)sc5n4)cn3)C2)sc2nc(-c3cnco3)cc(-c3ccccc3)c12
• InChI: InChI=1S/C39H32N8O3S5/c40-33-31-25(20-5-2-1-3-6-20)15-28(29-18-42-19-50-29)47-36(31)52-39(33)55(49)24-13-22(14-24)45-30-10-9-21(17-44-30)27-16-26(35-43-11-12-51-35)32-34(41)38(53-37(32)46-27)54(48)23-7-4-8-23/h1-3,5-6,9-12,15-19,22-24H,4,7-8,13-14,40-41H2,(H,44,45)
• InChIKey: YBVDORNIHNMMPP-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 175.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (CID 156837710) is 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is Nc1c(S(=O)C2CC(Nc3ccc(-c4cc(-c5nccs5)c5c(N)c(S(=O)C6CCC6)sc5n4)cn3)C2)sc2nc(-c3cnco3)cc(-c3ccccc3)c12.

What is the InChIKey of 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?

The InChIKey is YBVDORNIHNMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N8O3S5/c40-33-31-25(20-5-2-1-3-6-20)15-28(29-18-42-19-50-29)47-36(31)52-39(33)55(49)24-13-22(14-24)45-30-10-9-21(17-44-30)27-16-26(35-43-11-12-51-35)32-34(41)38(53-37(32)46-27)54(48)23-7-4-8-23/h1-3,5-6,9-12,15-19,22-24H,4,7-8,13-14,40-41H2,(H,44,45).

What are the key properties of 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?

2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 821.07 g/mol, XLogP of 8.99, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[3-amino-2-cyclobutylsulfinyl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-6-yl]-2-pyridinyl]amino]cyclobutyl]sulfinyl-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 156837710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).