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

C21H21FN4OS2 — CID 148939166

IUPAC2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C21H21FN4OS2/c1-12-13(5-7-26(12)8-9-27)18-10-14-15(4-6-23-21(14)29-18)25-16-2-3-17-20(19(16)22)24-11-28-17/h2-4,6,10-13,27H,5,7-9H2,1H3,(H,23,25)
InChIKeyPNODDZCKZIZQHH-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.96
Rot. Bonds5

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

2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (PubChem CID 148939166) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
PubChem CID148939166
Molecular FormulaC21H21FN4OS2
Molecular Weight428.56 g/mol
Exact Mass428.11
IUPAC Name2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C21H21FN4OS2/c1-12-13(5-7-26(12)8-9-27)18-10-14-15(4-6-23-21(14)29-18)25-16-2-3-17-20(19(16)22)24-11-28-17/h2-4,6,10-13,27H,5,7-9H2,1H3,(H,23,25)
InChIKeyPNODDZCKZIZQHH-UHFFFAOYSA-N
XLogP4.96
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (CID 148939166) is 2-[3-[4-[(4-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-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is CC1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.
What is the InChIKey of 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
The InChIKey is PNODDZCKZIZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-12-13(5-7-26(12)8-9-27)18-10-14-15(4-6-23-21(14)29-18)25-16-2-3-17-20(19(16)22)24-11-28-17/h2-4,6,10-13,27H,5,7-9H2,1H3,(H,23,25).
What are the key properties of 2-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
2-[3-[4-[(4-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-[3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is sourced from PubChem (CID 148939166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).