ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate

C17H27NO2S — CID 151144455

IUPACethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate
SMILESCCCC(N1CCc2sccc2C1)C(C)(C)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-5-7-15(17(3,4)16(19)20-6-2)18-10-8-14-13(12-18)9-11-21-14/h9,11,15H,5-8,10,12H2,1-4H3
InChIKeyMWWWESWZBCONCA-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.86
Rot. Bonds6

About ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate

ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate (PubChem CID 151144455) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate
PubChem CID151144455
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate
SMILESCCCC(N1CCc2sccc2C1)C(C)(C)C(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-5-7-15(17(3,4)16(19)20-6-2)18-10-8-14-13(12-18)9-11-21-14/h9,11,15H,5-8,10,12H2,1-4H3
InChIKeyMWWWESWZBCONCA-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate?
The IUPAC name of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate (CID 151144455) is ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate is CCCC(N1CCc2sccc2C1)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate?
The InChIKey is MWWWESWZBCONCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-7-15(17(3,4)16(19)20-6-2)18-10-8-14-13(12-18)9-11-21-14/h9,11,15H,5-8,10,12H2,1-4H3.
What are the key properties of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate?
ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate has a molecular weight of 309.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylhexanoate is sourced from PubChem (CID 151144455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).