5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C12H17BrN2O2S — CID 94193223

IUPAC5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17BrN2O2S/c1-7(10(16)15-12(2,3)4)14-11(17)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyOMCAAJIDBXAAMD-SSDOTTSWSA-N
MW333.25 g/mol
LogP2.54
Rot. Bonds3

About 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 94193223) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID94193223
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H17BrN2O2S/c1-7(10(16)15-12(2,3)4)14-11(17)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyOMCAAJIDBXAAMD-SSDOTTSWSA-N
XLogP2.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
CID 119199151
N-[1-[(1-amino-2,3-dimethylbutan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119608372
N-[1-[(1-amino-2-cyclopropylpropan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 119575303
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 35187078
5-bromo-N-[1-[[2-(4-bromophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55848136
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 95778028
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 47097752

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 94193223) is 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NC(C)(C)C.
What is the InChIKey of 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is OMCAAJIDBXAAMD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-7(10(16)15-12(2,3)4)14-11(17)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,17)(H,15,16)/t7-/m1/s1.
What are the key properties of 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 333.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 94193223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).