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

C16H18ClNO2S — CID 70883809

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(CCS2)C1
InChIInChI=1S/C16H18ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,15H,6-10H2,1H3/t15-/m0/s1
InChIKeyBBYUBKMWWBMOPV-HNNXBMFYSA-N
MW323.84 g/mol
LogP3.65
Rot. Bonds3

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

methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 70883809) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
PubChem CID70883809
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(CCS2)C1
InChIInChI=1S/C16H18ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,15H,6-10H2,1H3/t15-/m0/s1
InChIKeyBBYUBKMWWBMOPV-HNNXBMFYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-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-(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
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
ethyl hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10388943
(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
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate (CID 70883809) is methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(CCS2)C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is BBYUBKMWWBMOPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,15H,6-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 323.84 g/mol, XLogP of 3.65, 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-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 70883809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).