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

C17H16N2O3S — CID 146025327

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C17H16N2O3S/c1-10(2)12-8-16(21)19-17(18-12)23-9-13(20)15-7-11-5-3-4-6-14(11)22-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)
InChIKeyXCPSDPOUASVPPR-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.61
Rot. Bonds5

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

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 146025327) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID146025327
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C17H16N2O3S/c1-10(2)12-8-16(21)19-17(18-12)23-9-13(20)15-7-11-5-3-4-6-14(11)22-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)
InChIKeyXCPSDPOUASVPPR-UHFFFAOYSA-N
XLogP3.61
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (CID 146025327) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(SCC(=O)c2cc3ccccc3o2)n1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XCPSDPOUASVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10(2)12-8-16(21)19-17(18-12)23-9-13(20)15-7-11-5-3-4-6-14(11)22-15/h3-8,10H,9H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 328.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 146025327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).