1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H9ClN4OS — CID 680874

IUPAC1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyXNVNMMXIZHBCAD-UHFFFAOYSA-N
MW304.76 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 680874) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID680874
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)
InChIKeyXNVNMMXIZHBCAD-UHFFFAOYSA-N
XLogP2.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone
CID 51698889
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253798
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158
N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 23101849
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 680874) is 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is XNVNMMXIZHBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18).
What are the key properties of 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 304.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 680874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).