methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

C16H16ClNO3S — CID 140576878

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(C=CS2=O)C1
InChIInChI=1S/C16H16ClNO3S/c1-21-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-22(14)20/h2-5,7,9,15H,6,8,10H2,1H3/t15-,22?/m0/s1
InChIKeyHPDAFSIJXRTNOZ-UEDXYCIISA-N
MW337.83 g/mol
LogP2.79
Rot. Bonds3

About methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 140576878) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
PubChem CID140576878
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(C=CS2=O)C1
InChIInChI=1S/C16H16ClNO3S/c1-21-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-22(14)20/h2-5,7,9,15H,6,8,10H2,1H3/t15-,22?/m0/s1
InChIKeyHPDAFSIJXRTNOZ-UEDXYCIISA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate with MolForge

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
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-(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 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 33403930
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (CID 140576878) is methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(C=CS2=O)C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is HPDAFSIJXRTNOZ-UEDXYCIISA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-21-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-22(14)20/h2-5,7,9,15H,6,8,10H2,1H3/t15-,22?/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 337.83 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 140576878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).