[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C18H21ClFN2O2S+ — CID 9054972

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O2S/c19-16-9-13(5-6-17(16)20)21-18(23)12-22(10-14-3-1-7-24-14)11-15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)/p+1/t14-/m1/s1
InChIKeyOWXHUESXHYSSQX-CQSZACIVSA-O
MW383.90 g/mol
LogP2.74
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9054972) has the molecular formula C18H21ClFN2O2S+ and a molecular weight of 383.90 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9054972
Molecular FormulaC18H21ClFN2O2S+
Molecular Weight383.90 g/mol
Exact Mass383.10
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O2S/c19-16-9-13(5-6-17(16)20)21-18(23)12-22(10-14-3-1-7-24-14)11-15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)/p+1/t14-/m1/s1
InChIKeyOWXHUESXHYSSQX-CQSZACIVSA-O
XLogP2.74
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium 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

(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 9054962
[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055226
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055274
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055232
[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926216
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055562
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[2-(3,4-dichloroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717971
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9054972) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is OWXHUESXHYSSQX-CQSZACIVSA-O. The full InChI is InChI=1S/C18H20ClFN2O2S/c19-16-9-13(5-6-17(16)20)21-18(23)12-22(10-14-3-1-7-24-14)11-15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)/p+1/t14-/m1/s1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 383.90 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9054972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).