N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide

C13H18Cl3N2O2S+ — CID 7322717

IUPACN-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide
SMILESC[C@@H]1C[NH+]([C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)C[C@@H](C)O1
InChIInChI=1S/C13H17Cl3N2O2S/c1-8-6-18(7-9(2)20-8)12(13(14,15)16)17-11(19)10-4-3-5-21-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,19)/p+1/t8-,9-,12+/m1/s1
InChIKeyWIQPPJCPSAIQSO-LNLATYFQSA-O
MW372.73 g/mol
LogP1.87
Rot. Bonds3

About N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide (PubChem CID 7322717) has the molecular formula C13H18Cl3N2O2S+ and a molecular weight of 372.73 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide
PubChem CID7322717
Molecular FormulaC13H18Cl3N2O2S+
Molecular Weight372.73 g/mol
Exact Mass371.01
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide
SMILESC[C@@H]1C[NH+]([C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)C[C@@H](C)O1
InChIInChI=1S/C13H17Cl3N2O2S/c1-8-6-18(7-9(2)20-8)12(13(14,15)16)17-11(19)10-4-3-5-21-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,19)/p+1/t8-,9-,12+/m1/s1
InChIKeyWIQPPJCPSAIQSO-LNLATYFQSA-O
XLogP1.87
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808159
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
N-[4-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 47091649
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
CID 3788652
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide (CID 7322717) is N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide is C[C@@H]1C[NH+]([C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)C[C@@H](C)O1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is WIQPPJCPSAIQSO-LNLATYFQSA-O. The full InChI is InChI=1S/C13H17Cl3N2O2S/c1-8-6-18(7-9(2)20-8)12(13(14,15)16)17-11(19)10-4-3-5-21-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,17,19)/p+1/t8-,9-,12+/m1/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide?
N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 372.73 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 7322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).