[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate

C16H16BrNO4S — CID 9309989

IUPAC[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C16H16BrNO4S/c1-10(15(19)18-9-12-4-3-7-23-12)22-16(20)11-5-6-14(21-2)13(17)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyOEGRQDUYOSBTII-JTQLQIEISA-N
MW398.28 g/mol
LogP3.38
Rot. Bonds6

About [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate (PubChem CID 9309989) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
PubChem CID9309989
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C16H16BrNO4S/c1-10(15(19)18-9-12-4-3-7-23-12)22-16(20)11-5-6-14(21-2)13(17)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyOEGRQDUYOSBTII-JTQLQIEISA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420484
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 46618381
3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 54793444
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 8734898
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate (CID 9309989) is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)cc1Br.
What is the InChIKey of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate?
The InChIKey is OEGRQDUYOSBTII-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-10(15(19)18-9-12-4-3-7-23-12)22-16(20)11-5-6-14(21-2)13(17)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate?
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate has a molecular weight of 398.28 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 9309989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).