2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C15H14FN5O3S — CID 4066547

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C15H14FN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeySVNCSBFOFHKVLZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.83
Rot. Bonds4

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 4066547) has the molecular formula C15H14FN5O3S and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID4066547
Molecular FormulaC15H14FN5O3S
Molecular Weight363.37 g/mol
Exact Mass363.08
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C15H14FN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeySVNCSBFOFHKVLZ-UHFFFAOYSA-N
XLogP0.83
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 155813296
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
N-(4-fluorophenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424287
N-(4-fluorophenyl)-2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetamide
CID 139016575
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 159312440
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 4066547) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is Cn1c(=O)c2[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is SVNCSBFOFHKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3S/c1-20-12-11(13(23)21(2)15(20)24)18-14(19-12)25-7-10(22)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 363.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4066547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).