ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate

C23H25N2O3S+ — CID 8827916

IUPACethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C
InChIInChI=1S/C23H24N2O3S/c1-5-28-23(27)19-14-20(18-11-7-6-8-12-18)29-22(19)24-21(26)17(4)25-13-9-10-15(2)16(25)3/h6-14,17H,5H2,1-4H3/p+1/t17-/m1/s1
InChIKeyCYUOHSAIVAPNLX-QGZVFWFLSA-O
MW409.53 g/mol
LogP4.70
Rot. Bonds6

About ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 8827916) has the molecular formula C23H25N2O3S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID8827916
Molecular FormulaC23H25N2O3S+
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C
InChIInChI=1S/C23H24N2O3S/c1-5-28-23(27)19-14-20(18-11-7-6-8-12-18)29-22(19)24-21(26)17(4)25-13-9-10-15(2)16(25)3/h6-14,17H,5H2,1-4H3/p+1/t17-/m1/s1
InChIKeyCYUOHSAIVAPNLX-QGZVFWFLSA-O
XLogP4.70
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate (CID 8827916) is ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)[n+]1cccc(C)c1C.
What is the InChIKey of ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is CYUOHSAIVAPNLX-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H24N2O3S/c1-5-28-23(27)19-14-20(18-11-7-6-8-12-18)29-22(19)24-21(26)17(4)25-13-9-10-15(2)16(25)3/h6-14,17H,5H2,1-4H3/p+1/t17-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8827916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).