methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C15H16N2O3S — CID 28556320

IUPACmethyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1-c1nc(=S)c(C(=O)OC)c(C)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-4-20-11-8-6-5-7-10(11)13-16-9(2)12(14(21)17-13)15(18)19-3/h5-8H,4H2,1-3H3,(H,16,17,21)
InChIKeyQGMHAFRSEMGWFN-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 28556320) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID28556320
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1-c1nc(=S)c(C(=O)OC)c(C)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-4-20-11-8-6-5-7-10(11)13-16-9(2)12(14(21)17-13)15(18)19-3/h5-8H,4H2,1-3H3,(H,16,17,21)
InChIKeyQGMHAFRSEMGWFN-UHFFFAOYSA-N
XLogP3.30
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24701656
methyl 2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445134
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 61406657
methyl 5-(2-ethoxyphenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 53271142
methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 29270056
4-benzyl-2-(2-ethoxyphenyl)-5-methyl-1H-imidazole
CID 139695510
methyl 2-(2-ethylphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 64693085
6-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106517107
diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate
CID 59645488
2-(2-ethoxyphenyl)-1H-imidazole-5-carbaldehyde
CID 80502436
methyl 2-(2-methoxyphenyl)-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 43445130
ethyl 2-amino-4-(2-ethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 54851455

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 28556320) is methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOc1ccccc1-c1nc(=S)c(C(=O)OC)c(C)[nH]1.
What is the InChIKey of methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is QGMHAFRSEMGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-20-11-8-6-5-7-10(11)13-16-9(2)12(14(21)17-13)15(18)19-3/h5-8H,4H2,1-3H3,(H,16,17,21).
What are the key properties of methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 28556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).