N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C13H10IN5OS — CID 19059102

IUPACN-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccc(I)cc1
InChIInChI=1S/C13H10IN5OS/c14-8-1-3-9(4-2-8)19-10(20)5-21-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyOFDWCZHBSXUEAS-UHFFFAOYSA-N
MW411.23 g/mol
LogP2.69
Rot. Bonds4

About N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 19059102) has the molecular formula C13H10IN5OS and a molecular weight of 411.23 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID19059102
Molecular FormulaC13H10IN5OS
Molecular Weight411.23 g/mol
Exact Mass410.97
IUPAC NameN-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccc(I)cc1
InChIInChI=1S/C13H10IN5OS/c14-8-1-3-9(4-2-8)19-10(20)5-21-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyOFDWCZHBSXUEAS-UHFFFAOYSA-N
XLogP2.69
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 23101849
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 71671122
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
N-(furan-2-ylmethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 3701880
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 19059102) is N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is O=C(CSc1ncnc2nc[nH]c12)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is OFDWCZHBSXUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN5OS/c14-8-1-3-9(4-2-8)19-10(20)5-21-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,15,16,17,18).
What are the key properties of N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 411.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 19059102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).