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

C21H20F2N4OS2 — CID 147943265

IUPAC2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
SMILESCC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C21H20F2N4OS2/c1-11-12(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/h2,4,8-12,28H,3,5-7H2,1H3,(H,24,26)
InChIKeyIMEBNKIUMUIGBN-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.10
Rot. Bonds5

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

2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (PubChem CID 147943265) has the molecular formula C21H20F2N4OS2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
PubChem CID147943265
Molecular FormulaC21H20F2N4OS2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol
SMILESCC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C21H20F2N4OS2/c1-11-12(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/h2,4,8-12,28H,3,5-7H2,1H3,(H,24,26)
InChIKeyIMEBNKIUMUIGBN-UHFFFAOYSA-N
XLogP5.10
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol (CID 147943265) is 2-[3-[4-[(4,6-difluoro-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-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is CC1C(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)CCN1CCO.
What is the InChIKey of 2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
The InChIKey is IMEBNKIUMUIGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS2/c1-11-12(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/h2,4,8-12,28H,3,5-7H2,1H3,(H,24,26).
What are the key properties of 2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol?
2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol has a molecular weight of 446.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2-methylpyrrolidin-1-yl]ethanol is sourced from PubChem (CID 147943265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).