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

C130H133F6N23O5S12 — CID 157290277

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

2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 157290277) has the molecular formula C130H133F6N23O5S12 and a molecular weight of 2596.44 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
• PubChem CID: 157290277
• Molecular Formula: C130H133F6N23O5S12
• Molecular Weight: 2596.44 g/mol
• Exact Mass: 2593.74
• IUPAC Name: 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine
• SMILES: CC1(C)C(CCO)CC[C@H]1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1.CC1(C)C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)CCN1CCO.CC1(C)C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.CC1(C)[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.CC1(C)[C@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.C[C@@H]1NCC[C@@H]1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1
• InChI: InChI=1S/C23H24FN3OS2.4C22H23FN4OS2.C19H17FN4S2/c1-23(2)13(6-8-28)3-4-15(23)20-9-14-17(5-7-25-22(14)30-20)27-18-11-19-21(10-16(18)24)29-12-26-19;1-22(2)14(4-6-27(22)7-8-28)19-9-13-16(3-5-24-21(13)30-19)26-17-11-18-20(10-15(17)23)29-12-25-18;3*1-22(2)14(6-8-27(22)9-10-28)18-11-13-15(5-7-24-21(13)30-18)26-16-3-4-17-20(19(16)23)25-12-29-17;1-10-11(2-4-21-10)17-6-12-14(3-5-22-19(12)26-17)24-15-8-16-18(7-13(15)20)25-9-23-16/h5,7,9-13,15,28H,3-4,6,8H2,1-2H3,(H,25,27);3,5,9-12,14,28H,4,6-8H2,1-2H3,(H,24,26);3*3-5,7,11-12,14,28H,6,8-10H2,1-2H3,(H,24,26);3,5-11,21H,2,4H2,1H3,(H,22,24)/t13?,15-;;2*14-;;10-,11-/m0.10.0/s1
• InChIKey: BASGVVZQHGMKHP-HZHDMOIKSA-N
• XLogP: 33.34
• TPSA: 353.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2596.44
LogP ≤ 5	33.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine (CID 157290277) is 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine.

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

The canonical SMILES for 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine is CC1(C)C(CCO)CC[C@H]1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1.CC1(C)C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)CCN1CCO.CC1(C)C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.CC1(C)[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.CC1(C)[C@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.C[C@@H]1NCC[C@@H]1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1.

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

The InChIKey is BASGVVZQHGMKHP-HZHDMOIKSA-N. The full InChI is InChI=1S/C23H24FN3OS2.4C22H23FN4OS2.C19H17FN4S2/c1-23(2)13(6-8-28)3-4-15(23)20-9-14-17(5-7-25-22(14)30-20)27-18-11-19-21(10-16(18)24)29-12-26-19;1-22(2)14(4-6-27(22)7-8-28)19-9-13-16(3-5-24-21(13)30-19)26-17-11-18-20(10-15(17)23)29-12-25-18;3*1-22(2)14(6-8-27(22)9-10-28)18-11-13-15(5-7-24-21(13)30-18)26-16-3-4-17-20(19(16)23)25-12-29-17;1-10-11(2-4-21-10)17-6-12-14(3-5-22-19(12)26-17)24-15-8-16-18(7-13(15)20)25-9-23-16/h5,7,9-13,15,28H,3-4,6,8H2,1-2H3,(H,25,27);3,5,9-12,14,28H,4,6-8H2,1-2H3,(H,24,26);3*3-5,7,11-12,14,28H,6,8-10H2,1-2H3,(H,24,26);3,5-11,21H,2,4H2,1H3,(H,22,24)/t13?,15-;;2*14-;;10-,11-/m0.10.0/s1.

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

2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 2596.44 g/mol, XLogP of 33.34, 28 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylcyclopentyl]ethanol;2-[(3R)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;2-[3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol;N-(6-fluoro-1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpyrrolidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 157290277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).