N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C21H19N3O2S — CID 2015026

IUPACN-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)c1
InChIInChI=1S/C21H19N3O2S/c1-12-8-13(2)10-15(9-12)24-18(25)11-27-21-20-19(22-14(3)23-21)16-6-4-5-7-17(16)26-20/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyDUNPXSIKRFLNPE-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.03
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 2015026) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID2015026
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)c1
InChIInChI=1S/C21H19N3O2S/c1-12-8-13(2)10-15(9-12)24-18(25)11-27-21-20-19(22-14(3)23-21)16-6-4-5-7-17(16)26-20/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyDUNPXSIKRFLNPE-UHFFFAOYSA-N
XLogP5.03
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2003199
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4314562
N-(3,5-dimethylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882310
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
4-[(4-fluorophenyl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 3458131
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151592

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 2015026) is N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nc(C)nc3c2oc2ccccc23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is DUNPXSIKRFLNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-8-13(2)10-15(9-12)24-18(25)11-27-21-20-19(22-14(3)23-21)16-6-4-5-7-17(16)26-20/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 2015026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).