4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one

C18H20N2OS2 — CID 135511225

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2csc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C18H20N2OS2/c1-4-11(2)23-18-19-15(12(3)17(21)20-18)9-13-10-22-16-8-6-5-7-14(13)16/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyGQJWRSIZXBWVIN-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.77
Rot. Bonds5

About 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one

4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135511225) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135511225
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2csc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C18H20N2OS2/c1-4-11(2)23-18-19-15(12(3)17(21)20-18)9-13-10-22-16-8-6-5-7-14(13)16/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyGQJWRSIZXBWVIN-UHFFFAOYSA-N
XLogP4.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135511225) is 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2csc3ccccc23)c(C)c(=O)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is GQJWRSIZXBWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-4-11(2)23-18-19-15(12(3)17(21)20-18)9-13-10-22-16-8-6-5-7-14(13)16/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 344.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).