ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate

C15H16N2O3S — CID 102102570

IUPACethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)N=C1c1cccc(OC)c1
InChIInChI=1S/C15H16N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,12H,4H2,1-3H3
InChIKeyMJYJMDIODZUYDZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.42
Rot. Bonds4

About ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate

ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate (PubChem CID 102102570) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate
PubChem CID102102570
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)N=C1c1cccc(OC)c1
InChIInChI=1S/C15H16N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,12H,4H2,1-3H3
InChIKeyMJYJMDIODZUYDZ-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-2,6-diphenyl-3H-pyridine-3-carboxylate
CID 70373641
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CID 86820216
ethyl (1R,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 1-[[5-(3-methoxyphenyl)-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 42851813
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ethyl (3S)-3-amino-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
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ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
ethyl 2-(3-methoxyphenyl)quinazoline-6-carboxylate
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ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate (CID 102102570) is ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=S)N=C1c1cccc(OC)c1.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
The InChIKey is MJYJMDIODZUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,12H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate?
ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102102570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).