trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium

C20H24F3N2O5S+ — CID 87559029

IUPACtrimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)OC(=O)C(F)(F)F)NC(=O)c1ccc(CCc2ccsc2)o1
InChIInChI=1S/C20H23F3N2O5S/c1-25(2,3)11-14(10-17(26)30-19(28)20(21,22)23)24-18(27)16-7-6-15(29-16)5-4-13-8-9-31-12-13/h6-9,12,14H,4-5,10-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyBRVAXDNOSRFGJG-CQSZACIVSA-O
MW461.48 g/mol
LogP2.95
Rot. Bonds9

About trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium

trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium (PubChem CID 87559029) has the molecular formula C20H24F3N2O5S+ and a molecular weight of 461.48 g/mol. Its IUPAC name is trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
PubChem CID87559029
Molecular FormulaC20H24F3N2O5S+
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Nametrimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)OC(=O)C(F)(F)F)NC(=O)c1ccc(CCc2ccsc2)o1
InChIInChI=1S/C20H23F3N2O5S/c1-25(2,3)11-14(10-17(26)30-19(28)20(21,22)23)24-18(27)16-7-6-15(29-16)5-4-13-8-9-31-12-13/h6-9,12,14H,4-5,10-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyBRVAXDNOSRFGJG-CQSZACIVSA-O
XLogP2.95
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The IUPAC name of trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium (CID 87559029) is trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium is C[N+](C)(C)C[C@@H](CC(=O)OC(=O)C(F)(F)F)NC(=O)c1ccc(CCc2ccsc2)o1.
What is the InChIKey of trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
The InChIKey is BRVAXDNOSRFGJG-CQSZACIVSA-O. The full InChI is InChI=1S/C20H23F3N2O5S/c1-25(2,3)11-14(10-17(26)30-19(28)20(21,22)23)24-18(27)16-7-6-15(29-16)5-4-13-8-9-31-12-13/h6-9,12,14H,4-5,10-11H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium?
trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium has a molecular weight of 461.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-4-oxo-2-[[5-(2-thiophen-3-ylethyl)furan-2-carbonyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutyl]azanium is sourced from PubChem (CID 87559029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).