(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate

C20H17NO3S — CID 47017674

IUPAC(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-13-7-9-14(10-8-13)16-11-12-25-18(16)20(23)24-17(19(21)22)15-5-3-2-4-6-15/h2-12,17H,1H3,(H2,21,22)
InChIKeyXAJCMLOEABPQGM-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.11
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate

(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 47017674) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID47017674
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-13-7-9-14(10-8-13)16-11-12-25-18(16)20(23)24-17(19(21)22)15-5-3-2-4-6-15/h2-12,17H,1H3,(H2,21,22)
InChIKeyXAJCMLOEABPQGM-UHFFFAOYSA-N
XLogP4.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735832
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923156
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923167
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735731
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate (CID 47017674) is (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OC(C(N)=O)c2ccccc2)cc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is XAJCMLOEABPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-7-9-14(10-8-13)16-11-12-25-18(16)20(23)24-17(19(21)22)15-5-3-2-4-6-15/h2-12,17H,1H3,(H2,21,22).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 47017674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).