1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H12N4OS2 — CID 62253798

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ncnc3nc[nH]c23)c(C)s1
InChIInChI=1S/C13H12N4OS2/c1-7-3-9(8(2)20-7)10(18)4-19-13-11-12(15-5-14-11)16-6-17-13/h3,5-6H,4H2,1-2H3,(H,14,15,16,17)
InChIKeyLAROVZLSMIUZOI-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.01
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 62253798) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID62253798
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ncnc3nc[nH]c23)c(C)s1
InChIInChI=1S/C13H12N4OS2/c1-7-3-9(8(2)20-7)10(18)4-19-13-11-12(15-5-14-11)16-6-17-13/h3,5-6H,4H2,1-2H3,(H,14,15,16,17)
InChIKeyLAROVZLSMIUZOI-UHFFFAOYSA-N
XLogP3.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 62253798) is 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2ncnc3nc[nH]c23)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is LAROVZLSMIUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-7-3-9(8(2)20-7)10(18)4-19-13-11-12(15-5-14-11)16-6-17-13/h3,5-6H,4H2,1-2H3,(H,14,15,16,17).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 304.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 62253798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).