4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid

C22H22FNO5S — CID 72549341

IUPAC4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H22FNO5S/c23-16-4-2-1-3-15(16)21(22(28)13-5-6-13)24-10-9-17-14(12-24)11-20(30-17)29-19(27)8-7-18(25)26/h1-4,11,13,21H,5-10,12H2,(H,25,26)
InChIKeyVAZRNMWBZDLPER-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.74
Rot. Bonds8

About 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid

4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 72549341) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid
PubChem CID72549341
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Name4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H22FNO5S/c23-16-4-2-1-3-15(16)21(22(28)13-5-6-13)24-10-9-17-14(12-24)11-20(30-17)29-19(27)8-7-18(25)26/h1-4,11,13,21H,5-10,12H2,(H,25,26)
InChIKeyVAZRNMWBZDLPER-UHFFFAOYSA-N
XLogP3.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 15289930
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
CID 87515109
[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 51371330
[5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 73416264
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-azidoacetate
CID 90206751
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;2-oxopropanoic acid
CID 73386932
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-methoxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 68895421
2-aminobutanedioic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 46701192
1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 150859352
[5-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378560
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 19919514
[5-[1-(2-fluorophenyl)-2-oxopropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 171381090

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid (CID 72549341) is 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.
What is the InChIKey of 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is VAZRNMWBZDLPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c23-16-4-2-1-3-15(16)21(22(28)13-5-6-13)24-10-9-17-14(12-24)11-20(30-17)29-19(27)8-7-18(25)26/h1-4,11,13,21H,5-10,12H2,(H,25,26).
What are the key properties of 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid?
4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 72549341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).