ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C15H16N2O3S — CID 2775490

IUPACethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C=O)C1c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
InChIKeyXVXOSLFEAXZVPB-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.91
Rot. Bonds4

About ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 2775490) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID2775490
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C=O)C1c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21)
InChIKeyXVXOSLFEAXZVPB-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 2775490) is ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XVXOSLFEAXZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-20-14(19)12-10(2)16-15(21)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,21).
What are the key properties of ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2775490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).