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

C21H17NO4S2 — CID 55503131

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C21H17NO4S2/c23-19(22-9-7-17-14(12-22)8-11-28-17)13-26-21(25)16-5-2-1-4-15(16)20(24)18-6-3-10-27-18/h1-6,8,10-11H,7,9,12-13H2
InChIKeyMBUZXOQCEONLGL-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.78
Rot. Bonds5

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

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (PubChem CID 55503131) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
PubChem CID55503131
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C21H17NO4S2/c23-19(22-9-7-17-14(12-22)8-11-28-17)13-26-21(25)16-5-2-1-4-15(16)20(24)18-6-3-10-27-18/h1-6,8,10-11H,7,9,12-13H2
InChIKeyMBUZXOQCEONLGL-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608646
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 26003953
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18141906
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 26026073
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 17452002
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 30001704
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55502708
(2-methoxy-2-oxoethyl) 2-(thiophene-2-carbonyl)benzoate
CID 18151557
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 26036240
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methyl-2-phenylpentanoate
CID 55503722
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2448127
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (CID 55503131) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate is O=C(OCC(=O)N1CCc2sccc2C1)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is MBUZXOQCEONLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c23-19(22-9-7-17-14(12-22)8-11-28-17)13-26-21(25)16-5-2-1-4-15(16)20(24)18-6-3-10-27-18/h1-6,8,10-11H,7,9,12-13H2.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 411.50 g/mol, XLogP of 3.78, 5 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] 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 55503131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).