N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide

C22H19FN4O3S — CID 126590262

IUPACN-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(C)=O)cc4F)c3s2)c1
InChIInChI=1S/C22H19FN4O3S/c1-3-27-11-17(25-12-27)20-10-16-22(31-20)19(6-7-24-16)30-18-5-4-14(9-15(18)23)26-21(29)8-13(2)28/h4-7,9-12H,3,8H2,1-2H3,(H,26,29)
InChIKeyIALWOGDUZOHJTB-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.03
Rot. Bonds7

About N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide

N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide (PubChem CID 126590262) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
PubChem CID126590262
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(C)=O)cc4F)c3s2)c1
InChIInChI=1S/C22H19FN4O3S/c1-3-27-11-17(25-12-27)20-10-16-22(31-20)19(6-7-24-16)30-18-5-4-14(9-15(18)23)26-21(29)8-13(2)28/h4-7,9-12H,3,8H2,1-2H3,(H,26,29)
InChIKeyIALWOGDUZOHJTB-UHFFFAOYSA-N
XLogP5.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
CID 25054601
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 67444235
1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione
CID 146784906
tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
CID 67440535
N-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propanamide
CID 126590416
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 67442731
N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide
CID 126589664
N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
CID 123817965
tert-butyl N-[3-fluoro-4-(2-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamate
CID 91355190
2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 16718015
N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 56953172
2-(2-ethynyl-4-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 59457738

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide?
The IUPAC name of N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide (CID 126590262) is N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(C)=O)cc4F)c3s2)c1.
What is the InChIKey of N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide?
The InChIKey is IALWOGDUZOHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-3-27-11-17(25-12-27)20-10-16-22(31-20)19(6-7-24-16)30-18-5-4-14(9-15(18)23)26-21(29)8-13(2)28/h4-7,9-12H,3,8H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide?
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide has a molecular weight of 438.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide is sourced from PubChem (CID 126590262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).