[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

C21H24F3N2O6S2+ — CID 25065705

IUPAC[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyRWJAGOVUMPUADJ-PKLMIRHRSA-O
MW521.56 g/mol
LogP2.61
Rot. Bonds7

About [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid

[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 25065705) has the molecular formula C21H24F3N2O6S2+ and a molecular weight of 521.56 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
PubChem CID25065705
Molecular FormulaC21H24F3N2O6S2+
Molecular Weight521.56 g/mol
Exact Mass521.10
IUPAC Name[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1
InChIKeyRWJAGOVUMPUADJ-PKLMIRHRSA-O
XLogP2.61
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065507
trimethyl-[(2R)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 68742141
2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 10814028
[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 91579486
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 11796352
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
CID 141071321
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
CID 46840481
(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid
CID 89472605

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid (CID 25065705) is [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is C[N+](C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is RWJAGOVUMPUADJ-PKLMIRHRSA-O. The full InChI is InChI=1S/C19H22N2O4S2.C2HF3O2/c1-21(2,3)14-16(13-18(22)23)20-27(24,25)19-12-11-17(26-19)10-9-15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-8,11-12,16,20H,13-14H2,1-3H3;(H,6,7)/p+1/t16-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid?
[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 521.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25065705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).