2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

C16H16N2O4S — CID 146025316

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N2O4S/c1-9(2)11-6-15(20)18-16(17-11)23-7-12(19)10-3-4-13-14(5-10)22-8-21-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyMROAJMRDMHAURY-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.60
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 146025316) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID146025316
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N2O4S/c1-9(2)11-6-15(20)18-16(17-11)23-7-12(19)10-3-4-13-14(5-10)22-8-21-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20)
InChIKeyMROAJMRDMHAURY-UHFFFAOYSA-N
XLogP2.60
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
1-(1,3-benzodioxol-5-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737830
pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684934
4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135929207
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024301
1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 134026463
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
CID 51363306

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (CID 146025316) is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MROAJMRDMHAURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(2)11-6-15(20)18-16(17-11)23-7-12(19)10-3-4-13-14(5-10)22-8-21-13/h3-6,9H,7-8H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 332.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 146025316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).