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

C17H17BrN2O4S — CID 16540249

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)Cc1cccs1
InChIInChI=1S/C17H17BrN2O4S/c1-11-7-12(18)4-5-14(11)20-15(21)9-19-16(22)10-24-17(23)8-13-3-2-6-25-13/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21)
InChIKeySTZXAKKPVKNAAN-UHFFFAOYSA-N
MW425.30 g/mol
LogP2.66
Rot. Bonds7

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

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 16540249) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID16540249
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)Cc1cccs1
InChIInChI=1S/C17H17BrN2O4S/c1-11-7-12(18)4-5-14(11)20-15(21)9-19-16(22)10-24-17(23)8-13-3-2-6-25-13/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21)
InChIKeySTZXAKKPVKNAAN-UHFFFAOYSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate with MolForge

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Related Compounds

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 113000560
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799163
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 16502357
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2539835
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798730
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 30055669
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31305423
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8952411

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate (CID 16540249) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate is Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)Cc1cccs1.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is STZXAKKPVKNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-11-7-12(18)4-5-14(11)20-15(21)9-19-16(22)10-24-17(23)8-13-3-2-6-25-13/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 425.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 16540249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).