2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one

C16H14N2O4S — CID 135457068

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C16H14N2O4S/c1-21-8-11-7-15(20)18-16(17-11)23-9-12(19)14-6-10-4-2-3-5-13(10)22-14/h2-7H,8-9H2,1H3,(H,17,18,20)
InChIKeyPTFUZIPDJQIGOW-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.64
Rot. Bonds6

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 135457068) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID135457068
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C16H14N2O4S/c1-21-8-11-7-15(20)18-16(17-11)23-9-12(19)14-6-10-4-2-3-5-13(10)22-14/h2-7H,8-9H2,1H3,(H,17,18,20)
InChIKeyPTFUZIPDJQIGOW-UHFFFAOYSA-N
XLogP2.64
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 2392480
2-((1-(4-ethoxyphenyl)-1-oxopropan-2-yl)thio)-6-methylpyrimidin-4(1H)-one
CID 135431373
6-Benzyl-5-isopropyl-2-[(furan-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923994
6-Benzyl-5-ethyl-2-[(furan-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924001
3-{[(4-Hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
CID 28981920
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025409
2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025410
1-(4-Ethoxy-3-{[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]methyl}phenyl)ethanone
CID 135414603
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 2667008
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4214540
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzofuran-2-carboxylate
CID 7193674
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzofuran-2-carboxylate
CID 7284188

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 135457068) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is PTFUZIPDJQIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-21-8-11-7-15(20)18-16(17-11)23-9-12(19)14-6-10-4-2-3-5-13(10)22-14/h2-7H,8-9H2,1H3,(H,17,18,20).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 330.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135457068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).