4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C17H18N4O4S — CID 72725593

IUPAC4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c([O-])on[n+]1-c1ccc(C)cc1
InChIInChI=1S/C17H18N4O4S/c1-4-24-15(22)12-10(3)18-17(26)19-13(12)14-16(23)25-20-21(14)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H2-,18,19,20,22,23,26)
InChIKeyIJOKKUNQGRXYJS-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.69
Rot. Bonds4

About 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 72725593) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID72725593
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c([O-])on[n+]1-c1ccc(C)cc1
InChIInChI=1S/C17H18N4O4S/c1-4-24-15(22)12-10(3)18-17(26)19-13(12)14-16(23)25-20-21(14)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H2-,18,19,20,22,23,26)
InChIKeyIJOKKUNQGRXYJS-UHFFFAOYSA-N
XLogP0.69
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742
4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 95384603
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4896650
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 72725593) is 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is CCOC(=O)C1=C(C)NC(=S)NC1c1c([O-])on[n+]1-c1ccc(C)cc1.
What is the InChIKey of 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is IJOKKUNQGRXYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-4-24-15(22)12-10(3)18-17(26)19-13(12)14-16(23)25-20-21(14)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H2-,18,19,20,22,23,26).
What are the key properties of 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 374.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 72725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).