2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide

C21H19N3O3S — CID 9456540

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-6-8-15(9-7-14)26-11-10-22-18(25)12-28-21-20-19(23-13-24-21)16-4-2-3-5-17(16)27-20/h2-9,13H,10-12H2,1H3,(H,22,25)
InChIKeyBBMIITXJCSKKTR-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.97
Rot. Bonds7

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide (PubChem CID 9456540) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
PubChem CID9456540
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-6-8-15(9-7-14)26-11-10-22-18(25)12-28-21-20-19(23-13-24-21)16-4-2-3-5-17(16)27-20/h2-9,13H,10-12H2,1H3,(H,22,25)
InChIKeyBBMIITXJCSKKTR-UHFFFAOYSA-N
XLogP3.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041
2-(4-cyanophenoxy)ethyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
CID 30397830
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
(2R)-2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-N-ethylpropanamide
CID 8665230
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
(5-methyl-1,2-oxazol-3-yl)methyl 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetate
CID 9063672
ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
CID 8665117
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077147

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide (CID 9456540) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide is Cc1ccc(OCCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide?
The InChIKey is BBMIITXJCSKKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-6-8-15(9-7-14)26-11-10-22-18(25)12-28-21-20-19(23-13-24-21)16-4-2-3-5-17(16)27-20/h2-9,13H,10-12H2,1H3,(H,22,25).
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[2-(4-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 9456540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).