[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C21H20FN3O4S — CID 55540592

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H20FN3O4S/c1-13(21(27)25-10-8-17-15(12-25)9-11-30-17)28-19(26)7-6-18-23-20(24-29-18)14-2-4-16(22)5-3-14/h2-5,9,11,13H,6-8,10,12H2,1H3
InChIKeyUAUNJPXZAUSZON-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.39
Rot. Bonds6

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55540592) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55540592
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H20FN3O4S/c1-13(21(27)25-10-8-17-15(12-25)9-11-30-17)28-19(26)7-6-18-23-20(24-29-18)14-2-4-16(22)5-3-14/h2-5,9,11,13H,6-8,10,12H2,1H3
InChIKeyUAUNJPXZAUSZON-UHFFFAOYSA-N
XLogP3.39
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46672328
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27202439
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659220
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427532
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 55525249
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659190
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55526293

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55540592) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is UAUNJPXZAUSZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-13(21(27)25-10-8-17-15(12-25)9-11-30-17)28-19(26)7-6-18-23-20(24-29-18)14-2-4-16(22)5-3-14/h2-5,9,11,13H,6-8,10,12H2,1H3.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 429.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55540592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).