(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

C23H22ClNO5S — CID 169069103

IUPAC(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SC(=O)c2ccccc2)/C(=C/C(=O)O)C1
InChIInChI=1S/C23H22ClNO5S/c1-30-22(28)21(17-9-5-6-10-18(17)24)25-12-11-19(16(14-25)13-20(26)27)31-23(29)15-7-3-2-4-8-15/h2-10,13,19,21H,11-12,14H2,1H3,(H,26,27)/b16-13+/t19?,21-/m0/s1
InChIKeyBMCFAJBFEBIRHR-GNEKCUEESA-N
MW459.95 g/mol
LogP4.21
Rot. Bonds6

About (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (PubChem CID 169069103) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
PubChem CID169069103
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SC(=O)c2ccccc2)/C(=C/C(=O)O)C1
InChIInChI=1S/C23H22ClNO5S/c1-30-22(28)21(17-9-5-6-10-18(17)24)25-12-11-19(16(14-25)13-20(26)27)31-23(29)15-7-3-2-4-8-15/h2-10,13,19,21H,11-12,14H2,1H3,(H,26,27)/b16-13+/t19?,21-/m0/s1
InChIKeyBMCFAJBFEBIRHR-GNEKCUEESA-N
XLogP4.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107156
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[(propan-2-yloxycarbonylamino)methylsulfanyl]piperidin-3-ylidene]acetic acid
CID 169069148
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
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
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl 2-(2-chlorophenyl)-2-[3-(2-ethoxy-2-oxoethylidene)-4-(4-methylphenyl)sulfonylsulfanylpiperidin-1-yl]acetate
CID 54496719
methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (CID 169069103) is (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1Cl)N1CCC(SC(=O)c2ccccc2)/C(=C/C(=O)O)C1.
What is the InChIKey of (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The InChIKey is BMCFAJBFEBIRHR-GNEKCUEESA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-30-22(28)21(17-9-5-6-10-18(17)24)25-12-11-19(16(14-25)13-20(26)27)31-23(29)15-7-3-2-4-8-15/h2-10,13,19,21H,11-12,14H2,1H3,(H,26,27)/b16-13+/t19?,21-/m0/s1.
What are the key properties of (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid has a molecular weight of 459.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 169069103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).