N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide

C23H22N4O2S — CID 53367029

IUPACN-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)c[nH]c12
InChIInChI=1S/C23H22N4O2S/c1-3-15-6-4-5-7-19(15)27-20(28)13-30-23-22-21(25-14-26-23)18(12-24-22)16-8-10-17(29-2)11-9-16/h4-12,14,24H,3,13H2,1-2H3,(H,27,28)
InChIKeyKHWAXZIHSAEHBG-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.93
Rot. Bonds7

About N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 53367029) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID53367029
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)c[nH]c12
InChIInChI=1S/C23H22N4O2S/c1-3-15-6-4-5-7-19(15)27-20(28)13-30-23-22-21(25-14-26-23)18(12-24-22)16-8-10-17(29-2)11-9-16/h4-12,14,24H,3,13H2,1-2H3,(H,27,28)
InChIKeyKHWAXZIHSAEHBG-UHFFFAOYSA-N
XLogP4.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53131795
N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367039
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106
N-(2-chlorophenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53366998
N-[(2,3-dimethoxyphenyl)methyl]-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 71802627
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53011904
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
N-(2-ethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246389
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645043
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 53367029) is N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(OC)cc3)c[nH]c12.
What is the InChIKey of N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is KHWAXZIHSAEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-15-6-4-5-7-19(15)27-20(28)13-30-23-22-21(25-14-26-23)18(12-24-22)16-8-10-17(29-2)11-9-16/h4-12,14,24H,3,13H2,1-2H3,(H,27,28).
What are the key properties of N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53367029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).