[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate

C15H14BrNO3S — CID 7799310

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2cccs2)c(Br)c1
InChIInChI=1S/C15H14BrNO3S/c1-10-4-5-13(12(16)7-10)17-14(18)9-20-15(19)8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyJEHKIABYHNZFTI-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.54
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 7799310) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID7799310
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2cccs2)c(Br)c1
InChIInChI=1S/C15H14BrNO3S/c1-10-4-5-13(12(16)7-10)17-14(18)9-20-15(19)8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyJEHKIABYHNZFTI-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate (CID 7799310) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is Cc1ccc(NC(=O)COC(=O)Cc2cccs2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is JEHKIABYHNZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-10-4-5-13(12(16)7-10)17-14(18)9-20-15(19)8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 368.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7799310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).