[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

C18H22N2O4S2 — CID 7791813

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C18H22N2O4S2/c1-4-6-11(2)19-15(22)9-24-18(23)16-13(14-7-5-8-25-14)10-26-17(16)20-12(3)21/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyDUBMZIQYSBIZRU-LLVKDONJSA-N
MW394.52 g/mol
LogP3.90
Rot. Bonds8

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 7791813) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID7791813
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C18H22N2O4S2/c1-4-6-11(2)19-15(22)9-24-18(23)16-13(14-7-5-8-25-14)10-26-17(16)20-12(3)21/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyDUBMZIQYSBIZRU-LLVKDONJSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791884
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975423
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975394
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
2-(2-fluorophenoxy)ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791799
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (CID 7791813) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1c(-c2cccs2)csc1NC(C)=O.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is DUBMZIQYSBIZRU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-4-6-11(2)19-15(22)9-24-18(23)16-13(14-7-5-8-25-14)10-26-17(16)20-12(3)21/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7791813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).