[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C16H14BrNO5S — CID 3158547

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCOc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H14BrNO5S/c1-22-13-5-4-10(7-11(13)17)12(19)9-23-15(20)8-18-16(21)14-3-2-6-24-14/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyWQIORBDAXGTWNE-UHFFFAOYSA-N
MW412.26 g/mol
LogP2.68
Rot. Bonds7

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 3158547) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID3158547
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCOc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H14BrNO5S/c1-22-13-5-4-10(7-11(13)17)12(19)9-23-15(20)8-18-16(21)14-3-2-6-24-14/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyWQIORBDAXGTWNE-UHFFFAOYSA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 3158547) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is COc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is WQIORBDAXGTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c1-22-13-5-4-10(7-11(13)17)12(19)9-23-15(20)8-18-16(21)14-3-2-6-24-14/h2-7H,8-9H2,1H3,(H,18,21).
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 412.26 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 3158547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).