[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate

C18H17BrO5S — CID 3383524

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate
SMILESCC=Cc1ccc(OCC(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C18H17BrO5S/c1-3-4-12-5-6-14(15(9-12)22-2)23-11-18(21)24-10-13(20)16-7-8-17(19)25-16/h3-9H,10-11H2,1-2H3
InChIKeyAIUHWGIYNGVSCK-UHFFFAOYSA-N
MW425.30 g/mol
LogP4.36
Rot. Bonds8

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate (PubChem CID 3383524) has the molecular formula C18H17BrO5S and a molecular weight of 425.30 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate
PubChem CID3383524
Molecular FormulaC18H17BrO5S
Molecular Weight425.30 g/mol
Exact Mass424.00
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate
SMILESCC=Cc1ccc(OCC(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C18H17BrO5S/c1-3-4-12-5-6-14(15(9-12)22-2)23-11-18(21)24-10-13(20)16-7-8-17(19)25-16/h3-9H,10-11H2,1-2H3
InChIKeyAIUHWGIYNGVSCK-UHFFFAOYSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907939
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879877
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527680
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 29220332
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879951
(3-fluoro-4-methoxyphenyl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907826
[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
1-(2-methoxy-4-prop-1-enylphenoxy)butan-2-one
CID 76931733
(2-benzamido-2-oxoethyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527714
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907799
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate (CID 3383524) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate is CC=Cc1ccc(OCC(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate?
The InChIKey is AIUHWGIYNGVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5S/c1-3-4-12-5-6-14(15(9-12)22-2)23-11-18(21)24-10-13(20)16-7-8-17(19)25-16/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate has a molecular weight of 425.30 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-(2-methoxy-4-prop-1-enylphenoxy)acetate is sourced from PubChem (CID 3383524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).