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

C18H21NO3S — CID 7972757

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-5-15-12(3)10-16(23-15)18(21)22-13(4)17(20)19-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyBPHCBKGPUATJCX-ZDUSSCGKSA-N
MW331.44 g/mol
LogP4.11
Rot. Bonds5

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7972757) 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] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7972757
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-5-15-12(3)10-16(23-15)18(21)22-13(4)17(20)19-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyBPHCBKGPUATJCX-ZDUSSCGKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801013
5-ethyl-4-methyl-N-(4-methylphenyl)thiophene-2-carboxamide
CID 7733711
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 18079452
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651302
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 17473978
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651532
(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
CID 16516818
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651207
[(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
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7972757) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1C.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is BPHCBKGPUATJCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-15-12(3)10-16(23-15)18(21)22-13(4)17(20)19-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-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] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7972757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).