4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

C14H14N2O2S2 — CID 135403412

IUPAC4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C14H14N2O2S2/c1-3-5-10-9(2)15-14(16-13(10)18)20-8-11(17)12-6-4-7-19-12/h3-4,6-7H,1,5,8H2,2H3,(H,15,16,18)
InChIKeyNKKJBRXWNRKVTB-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.84
Rot. Bonds6

About 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135403412) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135403412
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCC(=O)c2cccs2)[nH]c1=O
InChIInChI=1S/C14H14N2O2S2/c1-3-5-10-9(2)15-14(16-13(10)18)20-8-11(17)12-6-4-7-19-12/h3-4,6-7H,1,5,8H2,2H3,(H,15,16,18)
InChIKeyNKKJBRXWNRKVTB-UHFFFAOYSA-N
XLogP2.84
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Oxo-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-4-(2-thienyl)-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135510992
4-oxo-2-(2-oxopropylsulfanyl)-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 135460554
2-[(4-Hydroxy-6-methylpyrimidin-2-YL)sulfanyl]-1-(thiophen-2-YL)ethanone
CID 135407493
N'-{2-[(4-hydroxy-5,6-dimethyl-2-pyrimidinyl)thio]acetyl}-2-thiophenecarbohydrazide
CID 135432603
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 2342824
6-amino-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-4-one
CID 135519210
6-Benzyl-5-isopropyl-2-[(thiophen-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923993
6-Benzyl-5-ethyl-2-[(thiophen-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924000
5-methyl-2-(methylsulfanylmethylsulfanyl)-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 136354358
5-methyl-2-(2-methylsulfanylethylsulfanyl)-4-(2-thienylmethyl)-1H-pyrimidin-6-one
CID 136354359
2-Allylthio-5-isopropyl-6-(thien-2-ylmethyl)-pyrimidin-4(3h)-one
CID 135407383
5-Isopropyl-2-methylthio-6-(thien-2-ylmethyl)-pyrimidine-4(3h)-one
CID 135463667

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135403412) is 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(C)nc(SCC(=O)c2cccs2)[nH]c1=O.
What is the InChIKey of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is NKKJBRXWNRKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-3-5-10-9(2)15-14(16-13(10)18)20-8-11(17)12-6-4-7-19-12/h3-4,6-7H,1,5,8H2,2H3,(H,15,16,18).
What are the key properties of 4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
4-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 306.41 g/mol, XLogP of 2.84, 6 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-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135403412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).