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

C22H23FN4OS2 — CID 151922703

IUPAC2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
SMILESCC1(C)[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C22H23FN4OS2/c1-22(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/h3-5,7,11-12,14,28H,6,8-10H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeySXCCWEBOZHTJOJ-CQSZACIVSA-N
MW442.59 g/mol
LogP5.35
Rot. Bonds5

About 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-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol (PubChem CID 151922703) has the molecular formula C22H23FN4OS2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
PubChem CID151922703
Molecular FormulaC22H23FN4OS2
Molecular Weight442.59 g/mol
Exact Mass442.13
IUPAC Name2-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol
SMILESCC1(C)[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO
InChIInChI=1S/C22H23FN4OS2/c1-22(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/h3-5,7,11-12,14,28H,6,8-10H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeySXCCWEBOZHTJOJ-CQSZACIVSA-N
XLogP5.35
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 151922703) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H](c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)CCN1CCO.
What is the InChIKey of 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?
The InChIKey is SXCCWEBOZHTJOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23FN4OS2/c1-22(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/h3-5,7,11-12,14,28H,6,8-10H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 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-[(3S)-3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidin-1-yl]ethanol has a molecular weight of 442.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151922703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).