[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H26N2O4S — CID 7278585

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-11-7-8-17(9-12(11)2)14(4)22-18(25)10-27-21(26)19-13(3)15(5)28-20(19)23-16(6)24/h7-9,14H,10H2,1-6H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyWIZCGZPYQXXCSJ-AWEZNQCLSA-N
MW402.52 g/mol
LogP3.97
Rot. Bonds6

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7278585) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7278585
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-11-7-8-17(9-12(11)2)14(4)22-18(25)10-27-21(26)19-13(3)15(5)28-20(19)23-16(6)24/h7-9,14H,10H2,1-6H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyWIZCGZPYQXXCSJ-AWEZNQCLSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634765
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483544
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7278585) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc(C)c(C)c1.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WIZCGZPYQXXCSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-11-7-8-17(9-12(11)2)14(4)22-18(25)10-27-21(26)19-13(3)15(5)28-20(19)23-16(6)24/h7-9,14H,10H2,1-6H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7278585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).