2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide

C22H18FN3O2S — CID 155565564

IUPAC2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESCc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)c(C)n1
InChIInChI=1S/C22H18FN3O2S/c1-12-3-8-20(13(2)25-12)28-11-16-9-18-21(29-16)17(10-19(26-18)22(24)27)14-4-6-15(23)7-5-14/h3-10H,11H2,1-2H3,(H2,24,27)
InChIKeyBTKPXGJHSZLOCE-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.79
Rot. Bonds5

About 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide

2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155565564) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155565564
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESCc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)c(C)n1
InChIInChI=1S/C22H18FN3O2S/c1-12-3-8-20(13(2)25-12)28-11-16-9-18-21(29-16)17(10-19(26-18)22(24)27)14-4-6-15(23)7-5-14/h3-10H,11H2,1-2H3,(H2,24,27)
InChIKeyBTKPXGJHSZLOCE-UHFFFAOYSA-N
XLogP4.79
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (CID 155565564) is 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is Cc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)c(C)n1.
What is the InChIKey of 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is BTKPXGJHSZLOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-12-3-8-20(13(2)25-12)28-11-16-9-18-21(29-16)17(10-19(26-18)22(24)27)14-4-6-15(23)7-5-14/h3-10H,11H2,1-2H3,(H2,24,27).
What are the key properties of 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyl-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).