2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate

C21H15N3O4S — CID 30397830

IUPAC2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
SMILESN#Cc1ccc(OCCOC(=O)CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H15N3O4S/c22-11-14-5-7-15(8-6-14)26-9-10-27-18(25)12-29-21-20-19(23-13-24-21)16-3-1-2-4-17(16)28-20/h1-8,13H,9-10,12H2
InChIKeyDLFCHVWEPNPUQV-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate

2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate (PubChem CID 30397830) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
PubChem CID30397830
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
SMILESN#Cc1ccc(OCCOC(=O)CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H15N3O4S/c22-11-14-5-7-15(8-6-14)26-9-10-27-18(25)12-29-21-20-19(23-13-24-21)16-3-1-2-4-17(16)28-20/h1-8,13H,9-10,12H2
InChIKeyDLFCHVWEPNPUQV-UHFFFAOYSA-N
XLogP3.96
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
CID 9063672
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9456540
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
[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
(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8012831
4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 3131853
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
CID 8665117
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate (CID 30397830) is 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate is N#Cc1ccc(OCCOC(=O)CSc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
The InChIKey is DLFCHVWEPNPUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c22-11-14-5-7-15(8-6-14)26-9-10-27-18(25)12-29-21-20-19(23-13-24-21)16-3-1-2-4-17(16)28-20/h1-8,13H,9-10,12H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate?
2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate has a molecular weight of 405.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate is sourced from PubChem (CID 30397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).