3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline

C20H20FN3S — CID 89281940

IUPAC3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline
SMILESCN1CC=C(c2cc3nccc(Cc4ccc(N)cc4F)c3s2)CC1
InChIInChI=1S/C20H20FN3S/c1-24-8-5-13(6-9-24)19-12-18-20(25-19)15(4-7-23-18)10-14-2-3-16(22)11-17(14)21/h2-5,7,11-12H,6,8-10,22H2,1H3
InChIKeyVUZUNVGJGGBYOD-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.33
Rot. Bonds3

About 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline

3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline (PubChem CID 89281940) has the molecular formula C20H20FN3S and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline
PubChem CID89281940
Molecular FormulaC20H20FN3S
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC Name3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline
SMILESCN1CC=C(c2cc3nccc(Cc4ccc(N)cc4F)c3s2)CC1
InChIInChI=1S/C20H20FN3S/c1-24-8-5-13(6-9-24)19-12-18-20(25-19)15(4-7-23-18)10-14-2-3-16(22)11-17(14)21/h2-5,7,11-12H,6,8-10,22H2,1H3
InChIKeyVUZUNVGJGGBYOD-UHFFFAOYSA-N
XLogP4.33
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline (CID 89281940) is 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline is CN1CC=C(c2cc3nccc(Cc4ccc(N)cc4F)c3s2)CC1.
What is the InChIKey of 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline?
The InChIKey is VUZUNVGJGGBYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3S/c1-24-8-5-13(6-9-24)19-12-18-20(25-19)15(4-7-23-18)10-14-2-3-16(22)11-17(14)21/h2-5,7,11-12H,6,8-10,22H2,1H3.
What are the key properties of 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline?
3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline has a molecular weight of 353.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]aniline is sourced from PubChem (CID 89281940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).