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

C19H23ClN2O5S — CID 169107156

IUPAC(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(SC(=O)N(C)C)/C(=C/C(=O)O)C1
InChIInChI=1S/C19H23ClN2O5S/c1-21(2)19(26)28-15-8-9-22(11-12(15)10-16(23)24)17(18(25)27-3)13-6-4-5-7-14(13)20/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,24)/b12-10+
InChIKeyXRYUJDFZFJPYSX-ZRDIBKRKSA-N
MW426.92 g/mol
LogP3.05
Rot. Bonds5

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

(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid (PubChem CID 169107156) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
PubChem CID169107156
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Name(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(SC(=O)N(C)C)/C(=C/C(=O)O)C1
InChIInChI=1S/C19H23ClN2O5S/c1-21(2)19(26)28-15-8-9-22(11-12(15)10-16(23)24)17(18(25)27-3)13-6-4-5-7-14(13)20/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,24)/b12-10+
InChIKeyXRYUJDFZFJPYSX-ZRDIBKRKSA-N
XLogP3.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 53.05
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-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103
(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
(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
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118753130

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid (CID 169107156) is (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid is COC(=O)C(c1ccccc1Cl)N1CCC(SC(=O)N(C)C)/C(=C/C(=O)O)C1.
What is the InChIKey of (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid?
The InChIKey is XRYUJDFZFJPYSX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-21(2)19(26)28-15-8-9-22(11-12(15)10-16(23)24)17(18(25)27-3)13-6-4-5-7-14(13)20/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,24)/b12-10+.
What are the key properties of (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid?
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid has a molecular weight of 426.92 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 169107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).