N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide

C14H12FN5O2S — CID 135647949

IUPACN-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(=O)[nH]cnc21
InChIInChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22)
InChIKeyKPSQDRZBAIQMCM-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.53
Rot. Bonds4

About N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide

N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide (PubChem CID 135647949) has the molecular formula C14H12FN5O2S and a molecular weight of 333.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
PubChem CID135647949
Molecular FormulaC14H12FN5O2S
Molecular Weight333.35 g/mol
Exact Mass333.07
IUPAC NameN-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(=O)[nH]cnc21
InChIInChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22)
InChIKeyKPSQDRZBAIQMCM-UHFFFAOYSA-N
XLogP1.53
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944
N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647940
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135969766
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
8-fluoro-9-methyl-1H-purin-6-one
CID 166765010
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide (CID 135647949) is N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(=O)[nH]cnc21.
What is the InChIKey of N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is KPSQDRZBAIQMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22).
What are the key properties of N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 333.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 135647949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).