[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

C17H20N2O5S2 — CID 8975394

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C17H20N2O5S2/c1-10(15(21)18-6-7-23-3)24-17(22)14-12(13-5-4-8-25-13)9-26-16(14)19-11(2)20/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyQAPMUIFKAVXMGW-JTQLQIEISA-N
MW396.49 g/mol
LogP2.74
Rot. Bonds8

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 8975394) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID8975394
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1c(-c2cccs2)csc1NC(C)=O
InChIInChI=1S/C17H20N2O5S2/c1-10(15(21)18-6-7-23-3)24-17(22)14-12(13-5-4-8-25-13)9-26-16(14)19-11(2)20/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyQAPMUIFKAVXMGW-JTQLQIEISA-N
XLogP2.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975423
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975387
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
2-(2-fluorophenoxy)ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791799
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 23611145
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (CID 8975394) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is COCCNC(=O)[C@H](C)OC(=O)c1c(-c2cccs2)csc1NC(C)=O.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is QAPMUIFKAVXMGW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-10(15(21)18-6-7-23-3)24-17(22)14-12(13-5-4-8-25-13)9-26-16(14)19-11(2)20/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 8975394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).