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

C18H18BrNO4S — CID 55503588

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H18BrNO4S/c1-12(24-15-4-2-14(19)3-5-15)18(22)23-11-17(21)20-8-6-16-13(10-20)7-9-25-16/h2-5,7,9,12H,6,8,10-11H2,1H3
InChIKeyJGOXSLFRCPEALJ-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.41
Rot. Bonds5

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

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate (PubChem CID 55503588) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate
PubChem CID55503588
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H18BrNO4S/c1-12(24-15-4-2-14(19)3-5-15)18(22)23-11-17(21)20-8-6-16-13(10-20)7-9-25-16/h2-5,7,9,12H,6,8,10-11H2,1H3
InChIKeyJGOXSLFRCPEALJ-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methyl-2-phenylpentanoate
CID 55503722
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-phenylphenoxy)propan-1-one
CID 55607981
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742980
methyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-3-methylbutanoate
CID 43473111
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoate
CID 61498759
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55526293
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanamide
CID 115676847
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 55503655

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate (CID 55503588) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate is CC(Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCc2sccc2C1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The InChIKey is JGOXSLFRCPEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-12(24-15-4-2-14(19)3-5-15)18(22)23-11-17(21)20-8-6-16-13(10-20)7-9-25-16/h2-5,7,9,12H,6,8,10-11H2,1H3.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate has a molecular weight of 424.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 55503588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).