tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

C25H27FN4O2S2 — CID 148556196

IUPACtert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-24(2,3)32-23(31)30-11-9-15(25(30,4)5)19-12-14-16(8-10-27-22(14)34-19)29-17-6-7-18-21(20(17)26)28-13-33-18/h6-8,10,12-13,15H,9,11H2,1-5H3,(H,27,29)
InChIKeyMUCLKTPABKLNRU-UHFFFAOYSA-N
MW498.65 g/mol
LogP7.29
Rot. Bonds3

About tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 148556196) has the molecular formula C25H27FN4O2S2 and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID148556196
Molecular FormulaC25H27FN4O2S2
Molecular Weight498.65 g/mol
Exact Mass498.16
IUPAC Nametert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C
InChIInChI=1S/C25H27FN4O2S2/c1-24(2,3)32-23(31)30-11-9-15(25(30,4)5)19-12-14-16(8-10-27-22(14)34-19)29-17-6-7-18-21(20(17)26)28-13-33-18/h6-8,10,12-13,15H,9,11H2,1-5H3,(H,27,29)
InChIKeyMUCLKTPABKLNRU-UHFFFAOYSA-N
XLogP7.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 148556196) is tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)C1(C)C.
What is the InChIKey of tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is MUCLKTPABKLNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S2/c1-24(2,3)32-23(31)30-11-9-15(25(30,4)5)19-12-14-16(8-10-27-22(14)34-19)29-17-6-7-18-21(20(17)26)28-13-33-18/h6-8,10,12-13,15H,9,11H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 148556196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).