ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate

C22H28N2O4S — CID 112768859

IUPACethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1CCCC(CO)C1
InChIInChI=1S/C22H28N2O4S/c1-3-28-22(27)18-12-19(17-9-5-4-6-10-17)29-21(18)23-20(26)15(2)24-11-7-8-16(13-24)14-25/h4-6,9-10,12,15-16,25H,3,7-8,11,13-14H2,1-2H3,(H,23,26)
InChIKeyUCDMYZWYQLAHQO-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.62
Rot. Bonds7

About ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 112768859) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID112768859
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nameethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1CCCC(CO)C1
InChIInChI=1S/C22H28N2O4S/c1-3-28-22(27)18-12-19(17-9-5-4-6-10-17)29-21(18)23-20(26)15(2)24-11-7-8-16(13-24)14-25/h4-6,9-10,12,15-16,25H,3,7-8,11,13-14H2,1-2H3,(H,23,26)
InChIKeyUCDMYZWYQLAHQO-UHFFFAOYSA-N
XLogP3.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3279090
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 9326565
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 9326576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 112768859) is ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1CCCC(CO)C1.
What is the InChIKey of ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is UCDMYZWYQLAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-28-22(27)18-12-19(17-9-5-4-6-10-17)29-21(18)23-20(26)15(2)24-11-7-8-16(13-24)14-25/h4-6,9-10,12,15-16,25H,3,7-8,11,13-14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 112768859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).