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

C16H16ClNO2S — CID 101263896

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)C1Cc2ccsc2CN1
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(11-4-2-3-5-12(11)17)13-8-10-6-7-21-14(10)9-18-13/h2-7,13,15,18H,8-9H2,1H3/t13?,15-/m0/s1
InChIKeyYGJMZBKIDGYDEE-WUJWULDRSA-N
MW321.83 g/mol
LogP3.37
Rot. Bonds3

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

methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate (PubChem CID 101263896) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
PubChem CID101263896
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@@H](c1ccccc1Cl)C1Cc2ccsc2CN1
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(11-4-2-3-5-12(11)17)13-8-10-6-7-21-14(10)9-18-13/h2-7,13,15,18H,8-9H2,1H3/t13?,15-/m0/s1
InChIKeyYGJMZBKIDGYDEE-WUJWULDRSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate (CID 101263896) is methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate is COC(=O)[C@@H](c1ccccc1Cl)C1Cc2ccsc2CN1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate?
The InChIKey is YGJMZBKIDGYDEE-WUJWULDRSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-20-16(19)15(11-4-2-3-5-12(11)17)13-8-10-6-7-21-14(10)9-18-13/h2-7,13,15,18H,8-9H2,1H3/t13?,15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate has a molecular weight of 321.83 g/mol, XLogP of 3.37, 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-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate is sourced from PubChem (CID 101263896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).