2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid

C16H18ClNO4S — CID 175128328

IUPAC2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)=CC1CC(=O)O
InChIInChI=1S/C16H18ClNO4S/c1-22-16(21)15(12-4-2-3-5-13(12)17)18-7-6-11(23)8-10(18)9-14(19)20/h2-5,8,10,15,23H,6-7,9H2,1H3,(H,19,20)
InChIKeyBOMCHSADEXKRCF-UHFFFAOYSA-N
MW355.84 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid

2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid (PubChem CID 175128328) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
PubChem CID175128328
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)=CC1CC(=O)O
InChIInChI=1S/C16H18ClNO4S/c1-22-16(21)15(12-4-2-3-5-13(12)17)18-7-6-11(23)8-10(18)9-14(19)20/h2-5,8,10,15,23H,6-7,9H2,1H3,(H,19,20)
InChIKeyBOMCHSADEXKRCF-UHFFFAOYSA-N
XLogP2.92
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid with MolForge

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
methyl (2S)-2-(2-chlorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 66999171
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
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
CID 129157074
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid (CID 175128328) is 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid is COC(=O)C(c1ccccc1Cl)N1CCC(S)=CC1CC(=O)O.
What is the InChIKey of 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid?
The InChIKey is BOMCHSADEXKRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-22-16(21)15(12-4-2-3-5-13(12)17)18-7-6-11(23)8-10(18)9-14(19)20/h2-5,8,10,15,23H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid?
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid has a molecular weight of 355.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid is sourced from PubChem (CID 175128328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).