2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

C22H23FN4S2 — CID 148925756

About 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine

2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 148925756) has the molecular formula C22H23FN4S2 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 148925756
• Molecular Formula: C22H23FN4S2
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
• SMILES: CCN1CC[C@@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C
• InChI: InChI=1S/C22H23FN4S2/c1-4-27-8-6-14(22(27,2)3)19-9-13-16(5-7-24-21(13)29-19)26-17-11-18-20(10-15(17)23)28-12-25-18/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,24,26)/t14-/m0/s1
• InChIKey: PKYLQJDMWHRBOQ-AWEZNQCLSA-N
• XLogP: 6.38
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?

The IUPAC name of 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (CID 148925756) is 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is CCN1CC[C@@H](c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.

What is the InChIKey of 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?

The InChIKey is PKYLQJDMWHRBOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN4S2/c1-4-27-8-6-14(22(27,2)3)19-9-13-16(5-7-24-21(13)29-19)26-17-11-18-20(10-15(17)23)28-12-25-18/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,24,26)/t14-/m0/s1.

What are the key properties of 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?

2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 148925756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).