[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

C21H19NO3S — CID 7835039

IUPAC[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2sccc2C)c2ccccc2)cc1
InChIInChI=1S/C21H19NO3S/c1-14-8-10-17(11-9-14)22-20(23)18(16-6-4-3-5-7-16)25-21(24)19-15(2)12-13-26-19/h3-13,18H,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyHNQYEYZDWYKJHE-GOSISDBHSA-N
MW365.45 g/mol
LogP4.90
Rot. Bonds5

About [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7835039) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
PubChem CID7835039
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2sccc2C)c2ccccc2)cc1
InChIInChI=1S/C21H19NO3S/c1-14-8-10-17(11-9-14)22-20(23)18(16-6-4-3-5-7-16)25-21(24)19-15(2)12-13-26-19/h3-13,18H,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyHNQYEYZDWYKJHE-GOSISDBHSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7837729
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7837730
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2086652
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (CID 7835039) is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2sccc2C)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is HNQYEYZDWYKJHE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-8-10-17(11-9-14)22-20(23)18(16-6-4-3-5-7-16)25-21(24)19-15(2)12-13-26-19/h3-13,18H,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).