tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C25H25FN4O2S2 — CID 149347341

IUPACtert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25FN4O2S2/c1-14-15(6-5-9-30(14)24(31)32-25(2,3)4)21-10-16-18(7-8-27-23(16)34-21)29-19-12-20-22(11-17(19)26)33-13-28-20/h6-8,10-14H,5,9H2,1-4H3,(H,27,29)/t14-/m0/s1
InChIKeyYFIFBLOFOXTZIH-AWEZNQCLSA-N
MW496.63 g/mol
LogP7.20
Rot. Bonds3

About tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 149347341) has the molecular formula C25H25FN4O2S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID149347341
Molecular FormulaC25H25FN4O2S2
Molecular Weight496.63 g/mol
Exact Mass496.14
IUPAC Nametert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25FN4O2S2/c1-14-15(6-5-9-30(14)24(31)32-25(2,3)4)21-10-16-18(7-8-27-23(16)34-21)29-19-12-20-22(11-17(19)26)33-13-28-20/h6-8,10-14H,5,9H2,1-4H3,(H,27,29)/t14-/m0/s1
InChIKeyYFIFBLOFOXTZIH-AWEZNQCLSA-N
XLogP7.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate 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 tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 149347341) is tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YFIFBLOFOXTZIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25FN4O2S2/c1-14-15(6-5-9-30(14)24(31)32-25(2,3)4)21-10-16-18(7-8-27-23(16)34-21)29-19-12-20-22(11-17(19)26)33-13-28-20/h6-8,10-14H,5,9H2,1-4H3,(H,27,29)/t14-/m0/s1.
What are the key properties of tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-5-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 149347341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).