[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate

C16H16BrNO3S — CID 8631086

IUPAC[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC[C@H](NC(=O)COC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c1-2-13(11-5-7-12(17)8-6-11)18-15(19)10-21-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyBTXDUZOMHJXTAE-ZDUSSCGKSA-N
MW382.28 g/mol
LogP3.93
Rot. Bonds6

About [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate

[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 8631086) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID8631086
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC[C@H](NC(=O)COC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c1-2-13(11-5-7-12(17)8-6-11)18-15(19)10-21-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyBTXDUZOMHJXTAE-ZDUSSCGKSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835054
N-[1-[1-(4-bromophenyl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299263
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 46924888
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7454500
[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
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199388
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199387
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758916

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate (CID 8631086) is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate is CC[C@H](NC(=O)COC(=O)c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is BTXDUZOMHJXTAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-2-13(11-5-7-12(17)8-6-11)18-15(19)10-21-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 382.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 8631086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).