tert-butyl 5-[4-[(4-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 149160360

About tert-butyl 5-[4-[(4-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 5-[4-[(4-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 149160360) has the molecular formula C25H25FN4O2S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl 5-[4-[(4-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 Name: tert-butyl 5-[4-[(4-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: 149160360
• Molecular Formula: C25H25FN4O2S2
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.14
• IUPAC Name: tert-butyl 5-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25FN4O2S2/c1-14-15(6-5-11-30(14)24(31)32-25(2,3)4)20-12-16-17(9-10-27-23(16)34-20)29-18-7-8-19-22(21(18)26)28-13-33-19/h6-10,12-14H,5,11H2,1-4H3,(H,27,29)
• InChIKey: VAANMHLTMKZTBU-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(4-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 5-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 149160360) is tert-butyl 5-[4-[(4-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 5-[4-[(4-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 5-[4-[(4-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1C(c2cc3c(Nc4ccc5scnc5c4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[4-[(4-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 VAANMHLTMKZTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S2/c1-14-15(6-5-11-30(14)24(31)32-25(2,3)4)20-12-16-17(9-10-27-23(16)34-20)29-18-7-8-19-22(21(18)26)28-13-33-19/h6-10,12-14H,5,11H2,1-4H3,(H,27,29).

What are the key properties of tert-butyl 5-[4-[(4-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 5-[4-[(4-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 5-[4-[(4-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 149160360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).