2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

C16H12N4O3S — CID 135999001

IUPAC2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCc1oc2ccccc2c1C(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C16H12N4O3S/c1-8-12(9-4-2-3-5-11(9)23-8)10(21)6-24-16-19-14-13(15(22)20-16)17-7-18-14/h2-5,7H,6H2,1H3,(H2,17,18,19,20,22)
InChIKeyIUAAYPHKBYVUSR-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.68
Rot. Bonds4

About 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (PubChem CID 135999001) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
PubChem CID135999001
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCc1oc2ccccc2c1C(=O)CSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C16H12N4O3S/c1-8-12(9-4-2-3-5-11(9)23-8)10(21)6-24-16-19-14-13(15(22)20-16)17-7-18-14/h2-5,7H,6H2,1H3,(H2,17,18,19,20,22)
InChIKeyIUAAYPHKBYVUSR-UHFFFAOYSA-N
XLogP2.68
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
1-(2-methyl-1-benzofuran-3-yl)butan-1-one
CID 139824146
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
2-methyl-1,7-dihydropurin-6-one
CID 135449674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (CID 135999001) is 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is Cc1oc2ccccc2c1C(=O)CSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The InChIKey is IUAAYPHKBYVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-8-12(9-4-2-3-5-11(9)23-8)10(21)6-24-16-19-14-13(15(22)20-16)17-7-18-14/h2-5,7H,6H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one has a molecular weight of 340.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).