2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone

C13H10BrN5OS — CID 3246139

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H10BrN5OS/c14-8-3-1-7(2-4-8)9(20)5-21-12-10-11(17-6-16-10)18-13(15)19-12/h1-4,6H,5H2,(H3,15,16,17,18,19)
InChIKeyQCIUQGMYQZLWQV-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.67
Rot. Bonds4

About 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone

2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 3246139) has the molecular formula C13H10BrN5OS and a molecular weight of 364.23 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID3246139
Molecular FormulaC13H10BrN5OS
Molecular Weight364.23 g/mol
Exact Mass362.98
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H10BrN5OS/c14-8-3-1-7(2-4-8)9(20)5-21-12-10-11(17-6-16-10)18-13(15)19-12/h1-4,6H,5H2,(H3,15,16,17,18,19)
InChIKeyQCIUQGMYQZLWQV-UHFFFAOYSA-N
XLogP2.67
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone (CID 3246139) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone is Nc1nc(SCC(=O)c2ccc(Br)cc2)c2[nH]cnc2n1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is QCIUQGMYQZLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5OS/c14-8-3-1-7(2-4-8)9(20)5-21-12-10-11(17-6-16-10)18-13(15)19-12/h1-4,6H,5H2,(H3,15,16,17,18,19).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 364.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 3246139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).