N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C21H19N3O3S — CID 2021080

IUPACN-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)24-18(25)12-28-21-20-19(22-13(2)23-21)16-6-4-5-7-17(16)27-20/h4-11H,3,12H2,1-2H3,(H,24,25)
InChIKeyYBDSQNJZTQVNPS-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.81
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 2021080) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID2021080
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)24-18(25)12-28-21-20-19(22-13(2)23-21)16-6-4-5-7-17(16)27-20/h4-11H,3,12H2,1-2H3,(H,24,25)
InChIKeyYBDSQNJZTQVNPS-UHFFFAOYSA-N
XLogP4.81
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2015026
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4314562
N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2003199
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 15988031
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
N-(2-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 22424007
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 18560240
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 2021080) is N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is YBDSQNJZTQVNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)24-18(25)12-28-21-20-19(22-13(2)23-21)16-6-4-5-7-17(16)27-20/h4-11H,3,12H2,1-2H3,(H,24,25).
What are the key properties of N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 2021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).