2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide

C25H24ClN7O5S — CID 23884188

IUPAC2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c(OC)c1
InChIInChI=1S/C25H24ClN7O5S/c1-30-21-20(22(35)31(2)25(30)36)32(12-14-5-7-15(26)8-6-14)23-28-29-24(33(21)23)39-13-19(34)27-17-10-9-16(37-3)11-18(17)38-4/h5-11H,12-13H2,1-4H3,(H,27,34)
InChIKeyYXHDAQXKQPTPAJ-UHFFFAOYSA-N
MW570.03 g/mol
LogP2.53
Rot. Bonds8

About 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide

2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 23884188) has the molecular formula C25H24ClN7O5S and a molecular weight of 570.03 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID23884188
Molecular FormulaC25H24ClN7O5S
Molecular Weight570.03 g/mol
Exact Mass569.12
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c(OC)c1
InChIInChI=1S/C25H24ClN7O5S/c1-30-21-20(22(35)31(2)25(30)36)32(12-14-5-7-15(26)8-6-14)23-28-29-24(33(21)23)39-13-19(34)27-17-10-9-16(37-3)11-18(17)38-4/h5-11H,12-13H2,1-4H3,(H,27,34)
InChIKeyYXHDAQXKQPTPAJ-UHFFFAOYSA-N
XLogP2.53
TPSA126.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
CID 23853561
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17267275
N-(2,4-dimethoxyphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451361
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19638338
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296
N-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212551
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 7728787
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
N-(2,4-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500260
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide (CID 23884188) is 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c(OC)c1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is YXHDAQXKQPTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O5S/c1-30-21-20(22(35)31(2)25(30)36)32(12-14-5-7-15(26)8-6-14)23-28-29-24(33(21)23)39-13-19(34)27-17-10-9-16(37-3)11-18(17)38-4/h5-11H,12-13H2,1-4H3,(H,27,34).
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide?
2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 570.03 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23884188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).