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

C15H16N2O2S — CID 97062459

IUPACmethyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@H](c1cccnc1)N1CCc2sccc2C1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14(11-3-2-6-16-9-11)17-7-4-13-12(10-17)5-8-20-13/h2-3,5-6,8-9,14H,4,7,10H2,1H3/t14-/m0/s1
InChIKeyAJSWBJOCOVVYTP-AWEZNQCLSA-N
MW288.37 g/mol
LogP2.42
Rot. Bonds3

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

methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate (PubChem CID 97062459) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate
PubChem CID97062459
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@H](c1cccnc1)N1CCc2sccc2C1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14(11-3-2-6-16-9-11)17-7-4-13-12(10-17)5-8-20-13/h2-3,5-6,8-9,14H,4,7,10H2,1H3/t14-/m0/s1
InChIKeyAJSWBJOCOVVYTP-AWEZNQCLSA-N
XLogP2.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate?
The IUPAC name of methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate (CID 97062459) is methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate.
What is the SMILES notation for methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate?
The canonical SMILES for methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate is COC(=O)[C@H](c1cccnc1)N1CCc2sccc2C1.
What is the InChIKey of methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate?
The InChIKey is AJSWBJOCOVVYTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)14(11-3-2-6-16-9-11)17-7-4-13-12(10-17)5-8-20-13/h2-3,5-6,8-9,14H,4,7,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate?
methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate has a molecular weight of 288.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate is sourced from PubChem (CID 97062459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).