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

C19H18FN3OS — CID 16717968

IUPAC3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESCN1CC=C(c2cc3nccc(Oc4ccc(N)cc4F)c3s2)CC1
InChIInChI=1S/C19H18FN3OS/c1-23-8-5-12(6-9-23)18-11-15-19(25-18)17(4-7-22-15)24-16-3-2-13(21)10-14(16)20/h2-5,7,10-11H,6,8-9,21H2,1H3
InChIKeyBUNIHQGFLMNKCV-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.53
Rot. Bonds3

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

3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline (PubChem CID 16717968) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 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]oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
PubChem CID16717968
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESCN1CC=C(c2cc3nccc(Oc4ccc(N)cc4F)c3s2)CC1
InChIInChI=1S/C19H18FN3OS/c1-23-8-5-12(6-9-23)18-11-15-19(25-18)17(4-7-22-15)24-16-3-2-13(21)10-14(16)20/h2-5,7,10-11H,6,8-9,21H2,1H3
InChIKeyBUNIHQGFLMNKCV-UHFFFAOYSA-N
XLogP4.53
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]oxyaniline?
The IUPAC name of 3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline (CID 16717968) is 3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline.
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]oxyaniline?
The canonical SMILES for 3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline is CN1CC=C(c2cc3nccc(Oc4ccc(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]oxyaniline?
The InChIKey is BUNIHQGFLMNKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-23-8-5-12(6-9-23)18-11-15-19(25-18)17(4-7-22-15)24-16-3-2-13(21)10-14(16)20/h2-5,7,10-11H,6,8-9,21H2,1H3.
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]oxyaniline?
3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline has a molecular weight of 355.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]oxyaniline is sourced from PubChem (CID 16717968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).