N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide

C13H9BrFN5O2S — CID 135999042

IUPACN-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2nc[nH]c2c(=O)[nH]1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5O2S/c14-6-1-2-8(7(15)3-6)18-9(21)4-23-13-19-11-10(12(22)20-13)16-5-17-11/h1-3,5H,4H2,(H,18,21)(H2,16,17,19,20,22)
InChIKeyRBFWRAQNUMTFQT-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.28
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide (PubChem CID 135999042) has the molecular formula C13H9BrFN5O2S and a molecular weight of 398.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
PubChem CID135999042
Molecular FormulaC13H9BrFN5O2S
Molecular Weight398.22 g/mol
Exact Mass396.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2nc[nH]c2c(=O)[nH]1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5O2S/c14-6-1-2-8(7(15)3-6)18-9(21)4-23-13-19-11-10(12(22)20-13)16-5-17-11/h1-3,5H,4H2,(H,18,21)(H2,16,17,19,20,22)
InChIKeyRBFWRAQNUMTFQT-UHFFFAOYSA-N
XLogP2.28
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135629965
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
N-(4-bromo-2-fluorophenyl)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 52644614
1-(4-bromo-2-fluorophenyl)-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea
CID 71295802
N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide
CID 91642334
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide (CID 135999042) is N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2nc[nH]c2c(=O)[nH]1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
The InChIKey is RBFWRAQNUMTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5O2S/c14-6-1-2-8(7(15)3-6)18-9(21)4-23-13-19-11-10(12(22)20-13)16-5-17-11/h1-3,5H,4H2,(H,18,21)(H2,16,17,19,20,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide has a molecular weight of 398.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135999042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).