4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

C11H10N2O2S2 — CID 135407493

IUPAC4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cccs2)n1
InChIInChI=1S/C11H10N2O2S2/c1-7-5-10(15)13-11(12-7)17-6-8(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyBUJNNVDRDXQSPZ-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.11
Rot. Bonds4

About 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one

4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135407493) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135407493
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cccs2)n1
InChIInChI=1S/C11H10N2O2S2/c1-7-5-10(15)13-11(12-7)17-6-8(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyBUJNNVDRDXQSPZ-UHFFFAOYSA-N
XLogP2.11
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135407493) is 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2cccs2)n1.
What is the InChIKey of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BUJNNVDRDXQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-7-5-10(15)13-11(12-7)17-6-8(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13,15).
What are the key properties of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 266.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135407493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).