[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C21H23NO5S — CID 16605559

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H23NO5S/c23-20(22-9-7-19-16(12-22)8-11-28-19)14-27-21(24)15-3-5-17(6-4-15)26-13-18-2-1-10-25-18/h3-6,8,11,18H,1-2,7,9-10,12-14H2
InChIKeyQIYBJBDERVBPAB-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.05
Rot. Bonds6

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

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 16605559) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID16605559
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H23NO5S/c23-20(22-9-7-19-16(12-22)8-11-28-19)14-27-21(24)15-3-5-17(6-4-15)26-13-18-2-1-10-25-18/h3-6,8,11,18H,1-2,7,9-10,12-14H2
InChIKeyQIYBJBDERVBPAB-UHFFFAOYSA-N
XLogP3.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16611500
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18142515
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3471344

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 16605559) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is O=C(OCC(=O)N1CCc2sccc2C1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is QIYBJBDERVBPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c23-20(22-9-7-19-16(12-22)8-11-28-19)14-27-21(24)15-3-5-17(6-4-15)26-13-18-2-1-10-25-18/h3-6,8,11,18H,1-2,7,9-10,12-14H2.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 401.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 16605559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).