2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol

C21H21FN4OS2 — CID 147038746

About 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol

2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (PubChem CID 147038746) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
• PubChem CID: 147038746
• Molecular Formula: C21H21FN4OS2
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.11
• IUPAC Name: 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
• SMILES: C[C@@H]1[C@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)CCN1CCO
• InChI: InChI=1S/C21H21FN4OS2/c1-12-13(3-5-26(12)6-7-27)19-8-14-16(2-4-23-21(14)29-19)25-17-10-18-20(9-15(17)22)28-11-24-18/h2,4,8-13,27H,3,5-7H2,1H3,(H,23,25)/t12-,13-/m1/s1
• InChIKey: AZAQCAKXUZLHRQ-CHWSQXEVSA-N
• XLogP: 4.96
• TPSA: 61.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?

The IUPAC name of 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (CID 147038746) is 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol.

What is the SMILES notation for 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?

The canonical SMILES for 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is C[C@@H]1[C@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)CCN1CCO.

What is the InChIKey of 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?

The InChIKey is AZAQCAKXUZLHRQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-12-13(3-5-26(12)6-7-27)19-8-14-16(2-4-23-21(14)29-19)25-17-10-18-20(9-15(17)22)28-11-24-18/h2,4,8-13,27H,3,5-7H2,1H3,(H,23,25)/t12-,13-/m1/s1.

What are the key properties of 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?

2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol has a molecular weight of 428.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is sourced from PubChem (CID 147038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).