tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

C25H26F2N4O2S2 — CID 147168653

IUPACtert-butyl 3-[4-[(4,6-difluoro-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(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1(C)C
InChIInChI=1S/C25H26F2N4O2S2/c1-24(2,3)33-23(32)31-9-7-14(25(31,4)5)17-10-13-16(6-8-28-22(13)35-17)30-20-15(26)11-18-21(19(20)27)29-12-34-18/h6,8,10-12,14H,7,9H2,1-5H3,(H,28,30)
InChIKeyBXHFJYGGSTVFCT-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.43
Rot. Bonds3

About tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 147168653) has the molecular formula C25H26F2N4O2S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID147168653
Molecular FormulaC25H26F2N4O2S2
Molecular Weight516.64 g/mol
Exact Mass516.15
IUPAC Nametert-butyl 3-[4-[(4,6-difluoro-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(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1(C)C
InChIInChI=1S/C25H26F2N4O2S2/c1-24(2,3)33-23(32)31-9-7-14(25(31,4)5)17-10-13-16(6-8-28-22(13)35-17)30-20-15(26)11-18-21(19(20)27)29-12-34-18/h6,8,10-12,14H,7,9H2,1-5H3,(H,28,30)
InChIKeyBXHFJYGGSTVFCT-UHFFFAOYSA-N
XLogP7.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 147168653) is tert-butyl 3-[4-[(4,6-difluoro-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-[(4,6-difluoro-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-[(4,6-difluoro-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(Nc4c(F)cc5scnc5c4F)ccnc3s2)C1(C)C.
What is the InChIKey of tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is BXHFJYGGSTVFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2S2/c1-24(2,3)33-23(32)31-9-7-14(25(31,4)5)17-10-13-16(6-8-28-22(13)35-17)30-20-15(26)11-18-21(19(20)27)29-12-34-18/h6,8,10-12,14H,7,9H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 3-[4-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 7.43, 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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 147168653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).