methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate

C16H18ClNO3S — CID 154699963

IUPACmethyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)=C(CC=O)C1
InChIInChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3
InChIKeySPCDTEIYDXUKFI-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.03
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 154699963) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID154699963
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)=C(CC=O)C1
InChIInChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3
InChIKeySPCDTEIYDXUKFI-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 154699963) is methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCC(S)=C(CC=O)C1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is SPCDTEIYDXUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 339.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 154699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).