[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H26N2O4S — CID 7306286

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C21H26N2O4S/c1-6-12(2)16-9-7-8-10-17(16)23-18(25)11-27-21(26)19-13(3)14(4)28-20(19)22-15(5)24/h7-10,12H,6,11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyKQENXKWZEQCDPJ-LBPRGKRZSA-N
MW402.52 g/mol
LogP4.63
Rot. Bonds7

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7306286) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7306286
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C
InChIInChI=1S/C21H26N2O4S/c1-6-12(2)16-9-7-8-10-17(16)23-18(25)11-27-21(26)19-13(3)14(4)28-20(19)22-15(5)24/h7-10,12H,6,11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyKQENXKWZEQCDPJ-LBPRGKRZSA-N
XLogP4.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
2-O-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483233
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[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-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7306286) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KQENXKWZEQCDPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-12(2)16-9-7-8-10-17(16)23-18(25)11-27-21(26)19-13(3)14(4)28-20(19)22-15(5)24/h7-10,12H,6,11H2,1-5H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7306286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).