[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium

C16H21N2OS+ — CID 8718586

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C16H20N2OS/c1-3-18(12-15-10-7-11-20-15)13(2)16(19)17-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1
InChIKeyMUJPWSKCENPUPH-ZDUSSCGKSA-O
MW289.42 g/mol
LogP2.18
Rot. Bonds6

About [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium

[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718586) has the molecular formula C16H21N2OS+ and a molecular weight of 289.42 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718586
Molecular FormulaC16H21N2OS+
Molecular Weight289.42 g/mol
Exact Mass289.14
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C16H20N2OS/c1-3-18(12-15-10-7-11-20-15)13(2)16(19)17-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1
InChIKeyMUJPWSKCENPUPH-ZDUSSCGKSA-O
XLogP2.18
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718494
ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718491
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769698
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718441
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516885
methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
CID 8516839
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516849
(2R)-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720809
[(2R)-1-anilino-1-oxopropan-2-yl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375093
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718586) is [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is MUJPWSKCENPUPH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H20N2OS/c1-3-18(12-15-10-7-11-20-15)13(2)16(19)17-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium?
[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 289.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).