ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride

C21H27ClFNO3S — CID 87661970

IUPACethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
SMILESCCOC(=O)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.Cl
InChIInChI=1S/C21H26FNO3S.ClH/c1-2-26-19(24)10-9-15-13-23(12-11-18(15)27)20(21(25)14-7-8-14)16-5-3-4-6-17(16)22;/h3-6,9,14,18,20,27H,2,7-8,10-13H2,1H3;1H/b15-9-;
InChIKeyJHDLIYGMPARVPK-SOCRLDLMSA-N
MW427.97 g/mol
LogP4.15
Rot. Bonds7

About ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride

ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride (PubChem CID 87661970) has the molecular formula C21H27ClFNO3S and a molecular weight of 427.97 g/mol. Its IUPAC name is ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
PubChem CID87661970
Molecular FormulaC21H27ClFNO3S
Molecular Weight427.97 g/mol
Exact Mass427.14
IUPAC Nameethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
SMILESCCOC(=O)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.Cl
InChIInChI=1S/C21H26FNO3S.ClH/c1-2-26-19(24)10-9-15-13-23(12-11-18(15)27)20(21(25)14-7-8-14)16-5-3-4-6-17(16)22;/h3-6,9,14,18,20,27H,2,7-8,10-13H2,1H3;1H/b15-9-;
InChIKeyJHDLIYGMPARVPK-SOCRLDLMSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
CID 87661947
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
CID 87663725
ethyl 2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetate
CID 90703375
ethyl 2-[2-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrrol-1-yl]acetate
CID 23138833
ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
CID 87661738
ethyl 3-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]triazole-4-carboxylate
CID 91298167
ethyl 2-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]imidazol-1-yl]acetate
CID 74020460
ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
CID 87661813
ethyl 4-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]butanoate;hydrochloride
CID 23138591

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride?
The IUPAC name of ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride (CID 87661970) is ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride?
The canonical SMILES for ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride is CCOC(=O)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.Cl.
What is the InChIKey of ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride?
The InChIKey is JHDLIYGMPARVPK-SOCRLDLMSA-N. The full InChI is InChI=1S/C21H26FNO3S.ClH/c1-2-26-19(24)10-9-15-13-23(12-11-18(15)27)20(21(25)14-7-8-14)16-5-3-4-6-17(16)22;/h3-6,9,14,18,20,27H,2,7-8,10-13H2,1H3;1H/b15-9-;.
What are the key properties of ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride?
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride has a molecular weight of 427.97 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride is sourced from PubChem (CID 87661970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).