methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate

C27H30ClNO6S — CID 95710311

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C27H30ClNO6S/c1-4-35-25(31)15-19-16-29(26(27(32)34-3)21-10-5-6-11-22(21)28)13-12-24(19)36-17-23(30)18-8-7-9-20(14-18)33-2/h5-11,14-15,24,26H,4,12-13,16-17H2,1-3H3/b19-15+/t24-,26-/m0/s1
InChIKeyPPIXPNIXZHUBJO-KBNXYMMQSA-N
MW532.06 g/mol
LogP4.74
Rot. Bonds10

About methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate (PubChem CID 95710311) has the molecular formula C27H30ClNO6S and a molecular weight of 532.06 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
PubChem CID95710311
Molecular FormulaC27H30ClNO6S
Molecular Weight532.06 g/mol
Exact Mass531.15
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C27H30ClNO6S/c1-4-35-25(31)15-19-16-29(26(27(32)34-3)21-10-5-6-11-22(21)28)13-12-24(19)36-17-23(30)18-8-7-9-20(14-18)33-2/h5-11,14-15,24,26H,4,12-13,16-17H2,1-3H3/b19-15+/t24-,26-/m0/s1
InChIKeyPPIXPNIXZHUBJO-KBNXYMMQSA-N
XLogP4.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate (CID 95710311) is methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate is CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SCC(=O)c1cccc(OC)c1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate?
The InChIKey is PPIXPNIXZHUBJO-KBNXYMMQSA-N. The full InChI is InChI=1S/C27H30ClNO6S/c1-4-35-25(31)15-19-16-29(26(27(32)34-3)21-10-5-6-11-22(21)28)13-12-24(19)36-17-23(30)18-8-7-9-20(14-18)33-2/h5-11,14-15,24,26H,4,12-13,16-17H2,1-3H3/b19-15+/t24-,26-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate has a molecular weight of 532.06 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate is sourced from PubChem (CID 95710311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).