2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide

C23H20ClN5O2S — CID 22518535

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN5O2S/c1-14-3-4-15(2)18(11-14)27-19(30)13-32-23-28-21-20(25-9-10-26-21)22(31)29(23)12-16-5-7-17(24)8-6-16/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyJCYYQVUTOUVNTR-UHFFFAOYSA-N
MW465.97 g/mol
LogP4.24
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide (PubChem CID 22518535) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
PubChem CID22518535
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClN5O2S/c1-14-3-4-15(2)18(11-14)27-19(30)13-32-23-28-21-20(25-9-10-26-21)22(31)29(23)12-16-5-7-17(24)8-6-16/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyJCYYQVUTOUVNTR-UHFFFAOYSA-N
XLogP4.24
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 22518548
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide
CID 22518605
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518479
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22518394
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46925240
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide (CID 22518535) is 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is JCYYQVUTOUVNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-14-3-4-15(2)18(11-14)27-19(30)13-32-23-28-21-20(25-9-10-26-21)22(31)29(23)12-16-5-7-17(24)8-6-16/h3-11H,12-13H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 465.97 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 22518535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).