N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H19ClN4O3S3 — CID 3495979

IUPACN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C22H19ClN4O3S3/c1-27(2)33(29,30)15-8-9-17(23)18(10-15)26-19(28)12-32-22-20-16(14-6-4-3-5-7-14)11-31-21(20)24-13-25-22/h3-11,13H,12H2,1-2H3,(H,26,28)
InChIKeyYHBSSYHIFRJLLK-UHFFFAOYSA-N
MW519.07 g/mol
LogP4.99
Rot. Bonds7

About N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3495979) has the molecular formula C22H19ClN4O3S3 and a molecular weight of 519.07 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3495979
Molecular FormulaC22H19ClN4O3S3
Molecular Weight519.07 g/mol
Exact Mass518.03
IUPAC NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C22H19ClN4O3S3/c1-27(2)33(29,30)15-8-9-17(23)18(10-15)26-19(28)12-32-22-20-16(14-6-4-3-5-7-14)11-31-21(20)24-13-25-22/h3-11,13H,12H2,1-2H3,(H,26,28)
InChIKeyYHBSSYHIFRJLLK-UHFFFAOYSA-N
XLogP4.99
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-nitrophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 35686306
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3189798
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 3872656
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 28526981

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 3495979) is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is YHBSSYHIFRJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S3/c1-27(2)33(29,30)15-8-9-17(23)18(10-15)26-19(28)12-32-22-20-16(14-6-4-3-5-7-14)11-31-21(20)24-13-25-22/h3-11,13H,12H2,1-2H3,(H,26,28).
What are the key properties of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 519.07 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3495979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).