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

C22H20N4O2S2 — CID 50927263

IUPAC2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C22H20N4O2S2/c1-14-11-18-20(23-14)21(28)26(16-8-4-3-5-9-16)22(25-18)30-13-19(27)24-15-7-6-10-17(12-15)29-2/h3-12,23H,13H2,1-2H3,(H,24,27)
InChIKeyGOWNVUVQHYAQEY-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.47
Rot. Bonds6

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

2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 50927263) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID50927263
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C22H20N4O2S2/c1-14-11-18-20(23-14)21(28)26(16-8-4-3-5-9-16)22(25-18)30-13-19(27)24-15-7-6-10-17(12-15)29-2/h3-12,23H,13H2,1-2H3,(H,24,27)
InChIKeyGOWNVUVQHYAQEY-UHFFFAOYSA-N
XLogP4.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.47
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-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363936
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
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
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
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 50927263) is 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is GOWNVUVQHYAQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-14-11-18-20(23-14)21(28)26(16-8-4-3-5-9-16)22(25-18)30-13-19(27)24-15-7-6-10-17(12-15)29-2/h3-12,23H,13H2,1-2H3,(H,24,27).
What are the key properties of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 50927263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).