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

C21H27NO4S — CID 42923896

IUPACethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCc3sccc3C2CC)cc1
InChIInChI=1S/C21H27NO4S/c1-3-19-18-10-12-27-20(18)9-11-22(19)13-16(23)14-26-17-7-5-15(6-8-17)21(24)25-4-2/h5-8,10,12,16,19,23H,3-4,9,11,13-14H2,1-2H3
InChIKeyNLCFKBADTDIDIV-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.67
Rot. Bonds8

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

ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate (PubChem CID 42923896) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
PubChem CID42923896
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCc3sccc3C2CC)cc1
InChIInChI=1S/C21H27NO4S/c1-3-19-18-10-12-27-20(18)9-11-22(19)13-16(23)14-26-17-7-5-15(6-8-17)21(24)25-4-2/h5-8,10,12,16,19,23H,3-4,9,11,13-14H2,1-2H3
InChIKeyNLCFKBADTDIDIV-UHFFFAOYSA-N
XLogP3.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate with MolForge

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Related Compounds

ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
(2R)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 100841540
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
4-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]benzamide
CID 31315480
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
CID 42952059
4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate (CID 42923896) is ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN2CCc3sccc3C2CC)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is NLCFKBADTDIDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-19-18-10-12-27-20(18)9-11-22(19)13-16(23)14-26-17-7-5-15(6-8-17)21(24)25-4-2/h5-8,10,12,16,19,23H,3-4,9,11,13-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate?
ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 389.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 42923896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).