[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate

C16H15BrN2O4S — CID 9080472

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O4S/c17-12-3-1-2-4-13(12)19-14(20)8-18-15(21)9-23-16(22)7-11-5-6-24-10-11/h1-6,10H,7-9H2,(H,18,21)(H,19,20)
InChIKeyPZPYXMDIELENFV-UHFFFAOYSA-N
MW411.28 g/mol
LogP2.35
Rot. Bonds7

About [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 9080472) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID9080472
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O4S/c17-12-3-1-2-4-13(12)19-14(20)8-18-15(21)9-23-16(22)7-11-5-6-24-10-11/h1-6,10H,7-9H2,(H,18,21)(H,19,20)
InChIKeyPZPYXMDIELENFV-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968657
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 27914629
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4668327
[2-(2-bromoanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625531
N-(2-sulfamoylphenyl)-2-thiophen-3-ylacetamide
CID 61129954
[2-(2,6-diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196541
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792879
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346632
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009
N-(2-bromophenyl)-2-[[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 8503107

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 9080472) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is PZPYXMDIELENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c17-12-3-1-2-4-13(12)19-14(20)8-18-15(21)9-23-16(22)7-11-5-6-24-10-11/h1-6,10H,7-9H2,(H,18,21)(H,19,20).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 411.28 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 9080472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).