ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane

C18H24ClNO6S — CID 159522196

IUPACethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
SMILESCCOC(=O)C(O)C1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1=O.S
InChIInChI=1S/C18H22ClNO6.H2S/c1-3-26-18(24)16(22)12-10-20(9-8-14(12)21)15(17(23)25-2)11-6-4-5-7-13(11)19;/h4-7,12,15-16,22H,3,8-10H2,1-2H3;1H2/t12?,15-,16?;/m0./s1
InChIKeyMBYCLUCAHPVLNS-CZKMTVAISA-N
MW417.91 g/mol
LogP1.48
Rot. Bonds6

About ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane

ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane (PubChem CID 159522196) has the molecular formula C18H24ClNO6S and a molecular weight of 417.91 g/mol. Its IUPAC name is ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane.

Molecular Properties

Compound Nameethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
PubChem CID159522196
Molecular FormulaC18H24ClNO6S
Molecular Weight417.91 g/mol
Exact Mass417.10
IUPAC Nameethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
SMILESCCOC(=O)C(O)C1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1=O.S
InChIInChI=1S/C18H22ClNO6.H2S/c1-3-26-18(24)16(22)12-10-20(9-8-14(12)21)15(17(23)25-2)11-6-4-5-7-13(11)19;/h4-7,12,15-16,22H,3,8-10H2,1-2H3;1H2/t12?,15-,16?;/m0./s1
InChIKeyMBYCLUCAHPVLNS-CZKMTVAISA-N
XLogP1.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane 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

methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate
CID 158850021
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
CID 175128328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane?
The IUPAC name of ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane (CID 159522196) is ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane.
What is the SMILES notation for ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane?
The canonical SMILES for ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane is CCOC(=O)C(O)C1CN([C@H](C(=O)OC)c2ccccc2Cl)CCC1=O.S.
What is the InChIKey of ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane?
The InChIKey is MBYCLUCAHPVLNS-CZKMTVAISA-N. The full InChI is InChI=1S/C18H22ClNO6.H2S/c1-3-26-18(24)16(22)12-10-20(9-8-14(12)21)15(17(23)25-2)11-6-4-5-7-13(11)19;/h4-7,12,15-16,22H,3,8-10H2,1-2H3;1H2/t12?,15-,16?;/m0./s1.
What are the key properties of ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane?
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane has a molecular weight of 417.91 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane is sourced from PubChem (CID 159522196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).