N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H20N4O3S — CID 51363936

IUPACN-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-12-19-21(24-14)22(30)27(18-6-4-3-5-7-18)23(26-19)31-13-20(29)25-17-10-8-16(9-11-17)15(2)28/h3-12,24H,13H2,1-2H3,(H,25,29)
InChIKeyCFYRVWNZDCRZAO-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.96
Rot. Bonds6

About N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 51363936) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID51363936
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-12-19-21(24-14)22(30)27(18-6-4-3-5-7-18)23(26-19)31-13-20(29)25-17-10-8-16(9-11-17)15(2)28/h3-12,24H,13H2,1-2H3,(H,25,29)
InChIKeyCFYRVWNZDCRZAO-UHFFFAOYSA-N
XLogP3.96
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927260
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 50927263
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927279
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185330
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 51363936) is N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CFYRVWNZDCRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-12-19-21(24-14)22(30)27(18-6-4-3-5-7-18)23(26-19)31-13-20(29)25-17-10-8-16(9-11-17)15(2)28/h3-12,24H,13H2,1-2H3,(H,25,29).
What are the key properties of N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 51363936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).