[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C17H18BrNO3S — CID 7835054

IUPAC[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1sccc1C)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-3-14(12-4-6-13(18)7-5-12)19-15(20)10-22-17(21)16-11(2)8-9-23-16/h4-9,14H,3,10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyDAKSHQDOMQUTFO-CQSZACIVSA-N
MW396.31 g/mol
LogP4.24
Rot. Bonds6

About [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7835054) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7835054
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCC[C@@H](NC(=O)COC(=O)c1sccc1C)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-3-14(12-4-6-13(18)7-5-12)19-15(20)10-22-17(21)16-11(2)8-9-23-16/h4-9,14H,3,10H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyDAKSHQDOMQUTFO-CQSZACIVSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 8631086
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 71820606
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904431
[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 9008710
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7518426
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7518443
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008699
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7454500

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7835054) is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is CC[C@@H](NC(=O)COC(=O)c1sccc1C)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is DAKSHQDOMQUTFO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-3-14(12-4-6-13(18)7-5-12)19-15(20)10-22-17(21)16-11(2)8-9-23-16/h4-9,14H,3,10H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 396.31 g/mol, XLogP of 4.24, 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)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).