ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate

C22H26ClNO4S — CID 24819010

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1
InChIInChI=1S/C22H26ClNO4S/c1-3-28-21(26)22(13-16-6-4-7-17(23)12-16)10-5-11-24(15-22)20(25)19-9-8-18(29-19)14-27-2/h4,6-9,12H,3,5,10-11,13-15H2,1-2H3
InChIKeyFIOBRSLEGPLKNW-UHFFFAOYSA-N
MW435.97 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate (PubChem CID 24819010) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
PubChem CID24819010
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1
InChIInChI=1S/C22H26ClNO4S/c1-3-28-21(26)22(13-16-6-4-7-17(23)12-16)10-5-11-24(15-22)20(25)19-9-8-18(29-19)14-27-2/h4,6-9,12H,3,5,10-11,13-15H2,1-2H3
InChIKeyFIOBRSLEGPLKNW-UHFFFAOYSA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate (CID 24819010) is ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is FIOBRSLEGPLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-3-28-21(26)22(13-16-6-4-7-17(23)12-16)10-5-11-24(15-22)20(25)19-9-8-18(29-19)14-27-2/h4,6-9,12H,3,5,10-11,13-15H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 435.97 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 24819010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).