N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide

C22H21N5O3S — CID 135648034

IUPACN-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29)
InChIKeyIWIJIZKGZSRXOW-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.55
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide (PubChem CID 135648034) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
PubChem CID135648034
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29)
InChIKeyIWIJIZKGZSRXOW-UHFFFAOYSA-N
XLogP3.55
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5061968
N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647949
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287766
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135969766
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 126112019

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide (CID 135648034) is N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide?
The InChIKey is IWIJIZKGZSRXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 135648034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).