[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate

C16H16BrNO3S — CID 7798730

IUPAC[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c1-11(12-4-6-13(17)7-5-12)18-15(19)10-21-16(20)9-14-3-2-8-22-14/h2-8,11H,9-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyLQIPIGLKNDFRRO-LLVKDONJSA-N
MW382.28 g/mol
LogP3.47
Rot. Bonds6

About [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 7798730) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID7798730
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c1-11(12-4-6-13(17)7-5-12)18-15(19)10-21-16(20)9-14-3-2-8-22-14/h2-8,11H,9-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyLQIPIGLKNDFRRO-LLVKDONJSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42999115
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661190
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42981523
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506457
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
N-[1-(4-bromophenyl)ethyl]-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 55381742
N-[1-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 18282598
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813626
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 16540249
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate (CID 7798730) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate is C[C@@H](NC(=O)COC(=O)Cc1cccs1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is LQIPIGLKNDFRRO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-11(12-4-6-13(17)7-5-12)18-15(19)10-21-16(20)9-14-3-2-8-22-14/h2-8,11H,9-10H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 382.28 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 7798730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).