[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate

C18H21NO3S — CID 7801013

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)sc1C
InChIInChI=1S/C18H21NO3S/c1-5-14-10-16(23-13(14)4)18(21)22-12(3)17(20)19-15-8-6-11(2)7-9-15/h6-10,12H,5H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyRWPRYUBPQFSVSF-LBPRGKRZSA-N
MW331.44 g/mol
LogP4.11
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7801013) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7801013
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)sc1C
InChIInChI=1S/C18H21NO3S/c1-5-14-10-16(23-13(14)4)18(21)22-12(3)17(20)19-15-8-6-11(2)7-9-15/h6-10,12H,5H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyRWPRYUBPQFSVSF-LBPRGKRZSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972757
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 42982323
(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
CID 16516818
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801075
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801059
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 8935217
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801048
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 7801013) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)sc1C.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is RWPRYUBPQFSVSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-14-10-16(23-13(14)4)18(21)22-12(3)17(20)19-15-8-6-11(2)7-9-15/h6-10,12H,5H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 331.44 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 [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7801013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).