2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide

C22H21N5O2S — CID 130340425

IUPAC2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccc(CC)cc4)c3n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-13-5-9-15(10-6-13)27-21-18(25-22(27)30)17(19(23)28)24-20(26-21)14-7-11-16(12-8-14)29-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyVGIWYXBXPJPTKU-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.21
Rot. Bonds6

About 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide (PubChem CID 130340425) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
PubChem CID130340425
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccc(CC)cc4)c3n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-13-5-9-15(10-6-13)27-21-18(25-22(27)30)17(19(23)28)24-20(26-21)14-7-11-16(12-8-14)29-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyVGIWYXBXPJPTKU-UHFFFAOYSA-N
XLogP4.21
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
tert-butyl 4-[2-[6-carbamoyl-2-(4-ethoxyphenyl)-9-phenylpurin-8-yl]sulfanylacetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;2-(4-ethoxyphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxamide
CID 158227930
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135732216
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606
ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
9-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267838

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide (CID 130340425) is 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=S)n(-c4ccc(CC)cc4)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide?
The InChIKey is VGIWYXBXPJPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-13-5-9-15(10-6-13)27-21-18(25-22(27)30)17(19(23)28)24-20(26-21)14-7-11-16(12-8-14)29-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,30).
What are the key properties of 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide is sourced from PubChem (CID 130340425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).