[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate

C21H17N3O4S2 — CID 24606357

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
SMILESO=C(CSc1ncnc2c1oc1ccccc12)OCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H17N3O4S2/c25-17(24-7-5-16-13(9-24)6-8-29-16)10-27-18(26)11-30-21-20-19(22-12-23-21)14-3-1-2-4-15(14)28-20/h1-4,6,8,12H,5,7,9-11H2
InChIKeyNGNPKEUFTZWDPJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.66
Rot. Bonds5

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate (PubChem CID 24606357) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
PubChem CID24606357
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
SMILESO=C(CSc1ncnc2c1oc1ccccc12)OCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C21H17N3O4S2/c25-17(24-7-5-16-13(9-24)6-8-29-16)10-27-18(26)11-30-21-20-19(22-12-23-21)14-3-1-2-4-15(14)28-20/h1-4,6,8,12H,5,7,9-11H2
InChIKeyNGNPKEUFTZWDPJ-UHFFFAOYSA-N
XLogP3.66
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
CID 30397830
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 9489698
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 41214888
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 26014299
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methyl-2-phenylpentanoate
CID 55503722
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-indol-1-ylpropanoate
CID 18288032
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-(1,3-thiazol-2-yl)phenoxy]ethanone
CID 75521054
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2054014
4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 3131853
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55503131

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate (CID 24606357) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate is O=C(CSc1ncnc2c1oc1ccccc12)OCC(=O)N1CCc2sccc2C1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The InChIKey is NGNPKEUFTZWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c25-17(24-7-5-16-13(9-24)6-8-29-16)10-27-18(26)11-30-21-20-19(22-12-23-21)14-3-1-2-4-15(14)28-20/h1-4,6,8,12H,5,7,9-11H2.
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate has a molecular weight of 439.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate is sourced from PubChem (CID 24606357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).