3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

C15H14F2N2OS — CID 172582419

IUPAC3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILES[H]/N=C/C(=C\C)c1ccc2cc(C3(O)CC(F)(F)C3)sc2n1
InChIInChI=1S/C15H14F2N2OS/c1-2-9(6-18)11-4-3-10-5-12(21-13(10)19-11)14(20)7-15(16,17)8-14/h2-6,18,20H,7-8H2,1H3/b9-2+,18-6+
InChIKeyKXUNZNQKXDYIRX-RDHDBGSCSA-N
MW308.35 g/mol
LogP3.97
Rot. Bonds3

About 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (PubChem CID 172582419) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
PubChem CID172582419
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILES[H]/N=C/C(=C\C)c1ccc2cc(C3(O)CC(F)(F)C3)sc2n1
InChIInChI=1S/C15H14F2N2OS/c1-2-9(6-18)11-4-3-10-5-12(21-13(10)19-11)14(20)7-15(16,17)8-14/h2-6,18,20H,7-8H2,1H3/b9-2+,18-6+
InChIKeyKXUNZNQKXDYIRX-RDHDBGSCSA-N
XLogP3.97
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The IUPAC name of 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (CID 172582419) is 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The canonical SMILES for 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is [H]/N=C/C(=C\C)c1ccc2cc(C3(O)CC(F)(F)C3)sc2n1.
What is the InChIKey of 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The InChIKey is KXUNZNQKXDYIRX-RDHDBGSCSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-2-9(6-18)11-4-3-10-5-12(21-13(10)19-11)14(20)7-15(16,17)8-14/h2-6,18,20H,7-8H2,1H3/b9-2+,18-6+.
What are the key properties of 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol has a molecular weight of 308.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[6-[(E)-1-iminobut-2-en-2-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 172582419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).