ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

C20H22ClNO3S — CID 26318508

IUPACethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-5-3-4-6-17(15)21)8-10-22(11-9-20)18(23)16-7-12-26-14-16/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyHSOQOYYEPYSJMM-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.43
Rot. Bonds5

About ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate (PubChem CID 26318508) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
PubChem CID26318508
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-5-3-4-6-17(15)21)8-10-22(11-9-20)18(23)16-7-12-26-14-16/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyHSOQOYYEPYSJMM-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190507
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-benzyl-4-piperidinecarboxylate
CID 16190552
Ethyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 5036937
[5-(2-Chlorophenyl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 6096212
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-chlorobenzyl)-4-piperidinecarboxylate
CID 16188316
[1-[(5-Chloro-2-thienyl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol
CID 24793029
Ethyl 3-(2-methylbenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 24817222
Ethyl 3-(3-chlorobenzyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinecarboxylate
CID 24819010
[5-(4-Chlorophenyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 2823748
2-chloro-6-fluoro-N-((4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 30943710
Ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 45195714
2-chloro-6-fluoro-N-(tetrahydro-2H-pyran-4-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 76147229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate (CID 26318508) is ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is HSOQOYYEPYSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-5-3-4-6-17(15)21)8-10-22(11-9-20)18(23)16-7-12-26-14-16/h3-7,12,14H,2,8-11,13H2,1H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 391.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 26318508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).