[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate

C18H20N2O3S — CID 170142636

IUPAC[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)Cn1cc(-c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C18H20N2O3S/c1-12(2)16(22)23-18(3,4)11-20-10-14(15(21)19-17(20)24)13-8-6-5-7-9-13/h5-10H,1,11H2,2-4H3,(H,19,21,24)
InChIKeyGGISWPPZLKAHGL-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.47
Rot. Bonds5

About [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate

[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 170142636) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate
PubChem CID170142636
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)Cn1cc(-c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C18H20N2O3S/c1-12(2)16(22)23-18(3,4)11-20-10-14(15(21)19-17(20)24)13-8-6-5-7-9-13/h5-10H,1,11H2,2-4H3,(H,19,21,24)
InChIKeyGGISWPPZLKAHGL-UHFFFAOYSA-N
XLogP3.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-oxo-6-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)hexyl] 2-methylpropanoate
CID 169034342
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
CID 170124950
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
[2-methyl-1-(2-methylnaphthalen-1-yl)oxypropan-2-yl] 2-methylprop-2-enoate
CID 59482747
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455
tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate
CID 24965386
[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate
CID 170142666
2-phenylpropan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 86753510
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate (CID 170142636) is [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)Cn1cc(-c2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is GGISWPPZLKAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(2)16(22)23-18(3,4)11-20-10-14(15(21)19-17(20)24)13-8-6-5-7-9-13/h5-10H,1,11H2,2-4H3,(H,19,21,24).
What are the key properties of [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate?
[2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 344.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-oxo-5-phenyl-2-sulfanylidenepyrimidin-1-yl)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).