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

C25H24F2N4O2S2 — CID 149043374

About tert-butyl 5-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 149043374) has the molecular formula C25H24F2N4O2S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl 5-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 149043374
• Molecular Formula: C25H24F2N4O2S2
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.13
• IUPAC Name: tert-butyl 5-[4-[(4,6-difluoro-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(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H24F2N4O2S2/c1-13-14(6-5-9-31(13)24(32)33-25(2,3)4)18-10-15-17(7-8-28-23(15)35-18)30-21-16(26)11-19-22(20(21)27)29-12-34-19/h6-8,10-13H,5,9H2,1-4H3,(H,28,30)
• InChIKey: QIALSMMIAMPUPD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(4,6-difluoro-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-[(4,6-difluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 149043374) is tert-butyl 5-[4-[(4,6-difluoro-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-[(4,6-difluoro-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-[(4,6-difluoro-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(Nc4c(F)cc5scnc5c4F)ccnc3s2)=CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[4-[(4,6-difluoro-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 QIALSMMIAMPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S2/c1-13-14(6-5-9-31(13)24(32)33-25(2,3)4)18-10-15-17(7-8-28-23(15)35-18)30-21-16(26)11-19-22(20(21)27)29-12-34-19/h6-8,10-13H,5,9H2,1-4H3,(H,28,30).

What are the key properties of tert-butyl 5-[4-[(4,6-difluoro-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-[(4,6-difluoro-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 514.62 g/mol, XLogP of 7.34, 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-[(4,6-difluoro-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 149043374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).