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

C15H18ClNO2S — CID 138713974

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(S)=C(C)C1
InChIInChI=1S/C15H18ClNO2S/c1-10-9-17(8-7-13(10)20)14(15(18)19-2)11-5-3-4-6-12(11)16/h3-6,14,20H,7-9H2,1-2H3/t14-/m0/s1
InChIKeyRNUNHOUOMAOVQM-AWEZNQCLSA-N
MW311.83 g/mol
LogP3.46
Rot. Bonds3

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

methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate (PubChem CID 138713974) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
PubChem CID138713974
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(S)=C(C)C1
InChIInChI=1S/C15H18ClNO2S/c1-10-9-17(8-7-13(10)20)14(15(18)19-2)11-5-3-4-6-12(11)16/h3-6,14,20H,7-9H2,1-2H3/t14-/m0/s1
InChIKeyRNUNHOUOMAOVQM-AWEZNQCLSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 140576878
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
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
CID 175128328

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate (CID 138713974) is methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC(S)=C(C)C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate?
The InChIKey is RNUNHOUOMAOVQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-10-9-17(8-7-13(10)20)14(15(18)19-2)11-5-3-4-6-12(11)16/h3-6,14,20H,7-9H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate has a molecular weight of 311.83 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate is sourced from PubChem (CID 138713974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).