[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium

C15H18BrN2OS+ — CID 8504399

IUPAC[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C15H17BrN2OS/c1-18(2)13(14-7-4-8-20-14)10-17-15(19)11-5-3-6-12(16)9-11/h3-9,13H,10H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1
InChIKeyWDKVGOSMMKLZFP-ZDUSSCGKSA-O
MW354.29 g/mol
LogP2.13
Rot. Bonds5

About [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 8504399) has the molecular formula C15H18BrN2OS+ and a molecular weight of 354.29 g/mol. Its IUPAC name is [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID8504399
Molecular FormulaC15H18BrN2OS+
Molecular Weight354.29 g/mol
Exact Mass353.03
IUPAC Name[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1cccc(Br)c1)c1cccs1
InChIInChI=1S/C15H17BrN2OS/c1-18(2)13(14-7-4-8-20-14)10-17-15(19)11-5-3-6-12(16)9-11/h3-9,13H,10H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1
InChIKeyWDKVGOSMMKLZFP-ZDUSSCGKSA-O
XLogP2.13
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl-[(1S)-2-[(3-phenoxybenzoyl)amino]-1-thiophen-2-ylethyl]azanium
CID 8504417
[(1S)-2-[(3-methoxy-4-propoxybenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2544745
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428974
3-bromo-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]benzamide
CID 55378248
N-(2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide
CID 82121701
dimethyl-[(1S)-2-(quinoline-2-carbonylamino)-1-thiophen-2-ylethyl]azanium
CID 2474988
3-bromo-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 51710424
3-bromo-N-[2-(2-chloroethyl)pentyl]benzamide
CID 106117633
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 112503925
4-bromo-N-(2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90500059
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 8504399) is [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)c1cccc(Br)c1)c1cccs1.
What is the InChIKey of [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is WDKVGOSMMKLZFP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17BrN2OS/c1-18(2)13(14-7-4-8-20-14)10-17-15(19)11-5-3-6-12(16)9-11/h3-9,13H,10H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 354.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-bromobenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 8504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).