2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C15H14BrN5O3S — CID 985658

IUPAC2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1
InChIInChI=1S/C15H14BrN5O3S/c1-20-12-11(13(23)19-14(20)24)21(15(18-12)25-7-10(17)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H2,17,22)(H,19,23,24)
InChIKeyHKKJJBUQMXEHOW-UHFFFAOYSA-N
MW424.28 g/mol
LogP0.81
Rot. Bonds5

About 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide

2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 985658) has the molecular formula C15H14BrN5O3S and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID985658
Molecular FormulaC15H14BrN5O3S
Molecular Weight424.28 g/mol
Exact Mass423.00
IUPAC Name2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1
InChIInChI=1S/C15H14BrN5O3S/c1-20-12-11(13(23)19-14(20)24)21(15(18-12)25-7-10(17)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H2,17,22)(H,19,23,24)
InChIKeyHKKJJBUQMXEHOW-UHFFFAOYSA-N
XLogP0.81
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 985658) is 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1.
What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is HKKJJBUQMXEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O3S/c1-20-12-11(13(23)19-14(20)24)21(15(18-12)25-7-10(17)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H2,17,22)(H,19,23,24).
What are the key properties of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 424.28 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 985658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).