[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate

C15H13BrO5S — CID 2645648

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C15H13BrO5S/c1-19-9-3-4-10(12(7-9)20-2)15(18)21-8-11(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3
InChIKeyZVKFJXYWVMBYRC-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.57
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2645648) has the molecular formula C15H13BrO5S and a molecular weight of 385.24 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2645648
Molecular FormulaC15H13BrO5S
Molecular Weight385.24 g/mol
Exact Mass383.97
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1
InChIInChI=1S/C15H13BrO5S/c1-19-9-3-4-10(12(7-9)20-2)15(18)21-8-11(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3
InChIKeyZVKFJXYWVMBYRC-UHFFFAOYSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2645648) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is ZVKFJXYWVMBYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5S/c1-19-9-3-4-10(12(7-9)20-2)15(18)21-8-11(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 385.24 g/mol, XLogP of 3.57, 6 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] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2645648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).