1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione

C15H16N2O2S — CID 79224100

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(CC2Cc3ccccc3S2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O2S/c1-2-10-8-17(15(19)16-14(10)18)9-12-7-11-5-3-4-6-13(11)20-12/h3-6,8,12H,2,7,9H2,1H3,(H,16,18,19)
InChIKeyOZSZQGZBXPQOML-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.82
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 79224100) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione
PubChem CID79224100
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(CC2Cc3ccccc3S2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O2S/c1-2-10-8-17(15(19)16-14(10)18)9-12-7-11-5-3-4-6-13(11)20-12/h3-6,8,12H,2,7,9H2,1H3,(H,16,18,19)
InChIKeyOZSZQGZBXPQOML-UHFFFAOYSA-N
XLogP1.82
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione (CID 79224100) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione is CCc1cn(CC2Cc3ccccc3S2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is OZSZQGZBXPQOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-10-8-17(15(19)16-14(10)18)9-12-7-11-5-3-4-6-13(11)20-12/h3-6,8,12H,2,7,9H2,1H3,(H,16,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 288.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 79224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).