4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline

C21H22FN3OS — CID 67348637

IUPAC4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
SMILESCCN(CC)CCC#Cc1cc2nccc(Oc3ccc(N)cc3F)c2s1
InChIInChI=1S/C21H22FN3OS/c1-3-25(4-2)12-6-5-7-16-14-18-21(27-16)20(10-11-24-18)26-19-9-8-15(23)13-17(19)22/h8-11,13-14H,3-4,6,12,23H2,1-2H3
InChIKeyBUQZYAOPJGKAKV-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.89
Rot. Bonds6

About 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline

4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline (PubChem CID 67348637) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
PubChem CID67348637
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
SMILESCCN(CC)CCC#Cc1cc2nccc(Oc3ccc(N)cc3F)c2s1
InChIInChI=1S/C21H22FN3OS/c1-3-25(4-2)12-6-5-7-16-14-18-21(27-16)20(10-11-24-18)26-19-9-8-15(23)13-17(19)22/h8-11,13-14H,3-4,6,12,23H2,1-2H3
InChIKeyBUQZYAOPJGKAKV-UHFFFAOYSA-N
XLogP4.89
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?
The IUPAC name of 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline (CID 67348637) is 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline is CCN(CC)CCC#Cc1cc2nccc(Oc3ccc(N)cc3F)c2s1.
What is the InChIKey of 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?
The InChIKey is BUQZYAOPJGKAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-3-25(4-2)12-6-5-7-16-14-18-21(27-16)20(10-11-24-18)26-19-9-8-15(23)13-17(19)22/h8-11,13-14H,3-4,6,12,23H2,1-2H3.
What are the key properties of 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?
4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline has a molecular weight of 383.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylamino)but-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 67348637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).