2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine

C130H132F8N24O2S12 — CID 157312957

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

2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine (PubChem CID 157312957) has the molecular formula C130H132F8N24O2S12 and a molecular weight of 2599.44 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine
• PubChem CID: 157312957
• Molecular Formula: C130H132F8N24O2S12
• Molecular Weight: 2599.44 g/mol
• Exact Mass: 2596.75
• IUPAC Name: 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine
• SMILES: CCN1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.CCN1CCC(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.CCN1CC[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.CCN1CC[C@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.C[C@@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO.C[C@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO
• InChI: InChI=1S/4C22H23FN4S2.2C21H20F2N4OS2/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;3*1-4-27-10-8-14(22(27,2)3)18-11-13-15(7-9-24-21(13)29-18)26-16-5-6-17-20(19(16)23)25-12-28-17;2*1-11-12(3-5-27(11)6-7-28)16-8-13-15(2-4-24-21(13)30-16)26-19-14(22)9-17-20(18(19)23)25-10-29-17/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,24,26);3*5-7,9,11-12,14H,4,8,10H2,1-3H3,(H,24,26);2*2,4,8-12,28H,3,5-7H2,1H3,(H,24,26)/t;2*14-;;11-,12+;11-,12-/m.10.10/s1
• InChIKey: BDGGBNHYYBWPIM-ROMJYQMJSA-N
• XLogP: 35.70
• TPSA: 286.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.44
LogP ≤ 5	35.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine (CID 157312957) is 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine.

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

The canonical SMILES for 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine is CCN1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.CCN1CCC(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.CCN1CC[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.CCN1CC[C@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.C[C@@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO.C[C@H]1[C@@H](c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO.

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

The InChIKey is BDGGBNHYYBWPIM-ROMJYQMJSA-N. The full InChI is InChI=1S/4C22H23FN4S2.2C21H20F2N4OS2/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;3*1-4-27-10-8-14(22(27,2)3)18-11-13-15(7-9-24-21(13)29-18)26-16-5-6-17-20(19(16)23)25-12-28-17;2*1-11-12(3-5-27(11)6-7-28)16-8-13-15(2-4-24-21(13)30-16)26-19-14(22)9-17-20(18(19)23)25-10-29-17/h5,7,9-12,14H,4,6,8H2,1-3H3,(H,24,26);3*5-7,9,11-12,14H,4,8,10H2,1-3H3,(H,24,26);2*2,4,8-12,28H,3,5-7H2,1H3,(H,24,26)/t;2*14-;;11-,12+;11-,12-/m.10.10/s1.

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

2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine has a molecular weight of 2599.44 g/mol, XLogP of 35.70, 26 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-[(2S,3S)-3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol;2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine;N-[2-(1-ethyl-2,2-dimethylpyrrolidin-3-yl)thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3R)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine;N-[2-[(3S)-1-ethyl-2,2-dimethylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-yl]-4-fluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 157312957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).