methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate

C11H11N3O3S2 — CID 106522819

IUPACmethyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1nc(=S)nc(OC)[nH]1
InChIInChI=1S/C11H11N3O3S2/c1-5-4-19-7(9(15)16-2)6(5)8-12-10(17-3)14-11(18)13-8/h4H,1-3H3,(H,12,13,14,18)
InChIKeyPMCHCVBBZZEAMS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.37
Rot. Bonds3

About methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate

methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate (PubChem CID 106522819) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
PubChem CID106522819
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Namemethyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1nc(=S)nc(OC)[nH]1
InChIInChI=1S/C11H11N3O3S2/c1-5-4-19-7(9(15)16-2)6(5)8-12-10(17-3)14-11(18)13-8/h4H,1-3H3,(H,12,13,14,18)
InChIKeyPMCHCVBBZZEAMS-UHFFFAOYSA-N
XLogP2.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522778
methyl 4-methyl-3-(6-sulfanylidene-1H-pyrazin-2-yl)thiophene-2-carboxylate
CID 106522793
methyl 4-methyl-3-(2-sulfanylidene-1H-pyrazin-3-yl)thiophene-2-carboxylate
CID 106522822
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate
CID 106522803
methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173186
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-(5-bromo-3-methyltriazol-4-yl)-4-methylthiophene-2-carboxylate
CID 106463173
2-methoxy-6-pyrimidin-5-yl-1H-1,3,5-triazine-4-thione
CID 106516252

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate (CID 106522819) is methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1nc(=S)nc(OC)[nH]1.
What is the InChIKey of methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is PMCHCVBBZZEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-5-4-19-7(9(15)16-2)6(5)8-12-10(17-3)14-11(18)13-8/h4H,1-3H3,(H,12,13,14,18).
What are the key properties of methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate?
methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 106522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).