7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione

C18H17ClN4O3S — CID 71961828

IUPAC7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H17ClN4O3S/c1-11(19)8-9-23-14-15(22(2)17(26)21-16(14)25)20-18(23)27-10-13(24)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,21,25,26)
InChIKeyYOCNYHKQJLNRTQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.54
Rot. Bonds6

About 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione

7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione (PubChem CID 71961828) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
PubChem CID71961828
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H17ClN4O3S/c1-11(19)8-9-23-14-15(22(2)17(26)21-16(14)25)20-18(23)27-10-13(24)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,21,25,26)
InChIKeyYOCNYHKQJLNRTQ-UHFFFAOYSA-N
XLogP2.54
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 18593320
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
CID 18593325
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The IUPAC name of 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione (CID 71961828) is 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione is CC(Cl)=CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The InChIKey is YOCNYHKQJLNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-11(19)8-9-23-14-15(22(2)17(26)21-16(14)25)20-18(23)27-10-13(24)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,21,25,26).
What are the key properties of 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione has a molecular weight of 404.88 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione is sourced from PubChem (CID 71961828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).