[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

C18H22N2O4S2 — CID 8975423

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCC(=O)Nc1scc(-c2cccs2)c1C(=O)O[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C18H22N2O4S2/c1-10(2)8-19-16(22)11(3)24-18(23)15-13(14-6-5-7-25-14)9-26-17(15)20-12(4)21/h5-7,9-11H,8H2,1-4H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyNHLZJHZBTSPJOH-LLVKDONJSA-N
MW394.52 g/mol
LogP3.75
Rot. Bonds7

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

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 8975423) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID8975423
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCC(=O)Nc1scc(-c2cccs2)c1C(=O)O[C@H](C)C(=O)NCC(C)C
InChIInChI=1S/C18H22N2O4S2/c1-10(2)8-19-16(22)11(3)24-18(23)15-13(14-6-5-7-25-14)9-26-17(15)20-12(4)21/h5-7,9-11H,8H2,1-4H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKeyNHLZJHZBTSPJOH-LLVKDONJSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.75
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

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975394
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975387
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46625602
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970571
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
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791884

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (CID 8975423) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is CC(=O)Nc1scc(-c2cccs2)c1C(=O)O[C@H](C)C(=O)NCC(C)C.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is NHLZJHZBTSPJOH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-10(2)8-19-16(22)11(3)24-18(23)15-13(14-6-5-7-25-14)9-26-17(15)20-12(4)21/h5-7,9-11H,8H2,1-4H3,(H,19,22)(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 8975423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).