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

C21H22FNO3S — CID 15289930

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
SMILESCCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C21H22FNO3S/c1-2-18(24)26-19-11-14-12-23(10-9-17(14)27-19)20(21(25)13-7-8-13)15-5-3-4-6-16(15)22/h3-6,11,13,20H,2,7-10,12H2,1H3
InChIKeyFJWPUMXMZTYXBY-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.28
Rot. Bonds6

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate (PubChem CID 15289930) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
PubChem CID15289930
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
SMILESCCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C21H22FNO3S/c1-2-18(24)26-19-11-14-12-23(10-9-17(14)27-19)20(21(25)13-7-8-13)15-5-3-4-6-16(15)22/h3-6,11,13,20H,2,7-10,12H2,1H3
InChIKeyFJWPUMXMZTYXBY-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 51371330
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
[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-[(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] carbonochloridate
CID 87515109
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-azidoacetate
CID 90206751
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-methoxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 68895421
[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-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 150859352
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
[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 [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate (CID 15289930) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate.
What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate is CCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
The InChIKey is FJWPUMXMZTYXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-2-18(24)26-19-11-14-12-23(10-9-17(14)27-19)20(21(25)13-7-8-13)15-5-3-4-6-16(15)22/h3-6,11,13,20H,2,7-10,12H2,1H3.
What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate has a molecular weight of 387.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate is sourced from PubChem (CID 15289930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).