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

C16H16ClNO2S — CID 90844643

IUPACmethyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)[C@@H]1Cc2ccsc2CN1
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-CFMCSPIPSA-N
MW321.83 g/mol
LogP3.37
Rot. Bonds3

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

methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate (PubChem CID 90844643) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate
PubChem CID90844643
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)[C@@H]1Cc2ccsc2CN1
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-CFMCSPIPSA-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

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

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl)acetate
CID 101263896
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-(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 (2S)-2-(2-chlorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 66999171
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
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-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate
CID 58623037
[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl] (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87956878
ethyl hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10388943
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate (CID 90844643) is methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate is COC(=O)C(c1ccccc1Cl)[C@@H]1Cc2ccsc2CN1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate?
The InChIKey is YGJMZBKIDGYDEE-CFMCSPIPSA-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 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[(5S)-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 2-(2-chlorophenyl)-2-[(5S)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]acetate is sourced from PubChem (CID 90844643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).