[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate

C19H22N2O4S2 — CID 7791884

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCC(=O)Nc1scc(-c2cccs2)c1C(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C19H22N2O4S2/c1-12-5-3-7-21(9-12)16(23)10-25-19(24)17-14(15-6-4-8-26-15)11-27-18(17)20-13(2)22/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyVLTKUOAXGOHHHZ-GFCCVEGCSA-N
MW406.53 g/mol
LogP3.85
Rot. Bonds5

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

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 7791884) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID7791884
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCC(=O)Nc1scc(-c2cccs2)c1C(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C19H22N2O4S2/c1-12-5-3-7-21(9-12)16(23)10-25-19(24)17-14(15-6-4-8-26-15)11-27-18(17)20-13(2)22/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyVLTKUOAXGOHHHZ-GFCCVEGCSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-[[(2R)-pentan-2-yl]amino]ethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791813
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940267
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
ethyl 2-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55843325
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-[[2-[3-(methanesulfonamidomethyl)piperidin-1-yl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55853038
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112844681
2-(2-fluorophenoxy)ethyl 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 7791799

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate (CID 7791884) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is CC(=O)Nc1scc(-c2cccs2)c1C(=O)OCC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is VLTKUOAXGOHHHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-12-5-3-7-21(9-12)16(23)10-25-19(24)17-14(15-6-4-8-26-15)11-27-18(17)20-13(2)22/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7791884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).