methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate

C15H12N2O2S2 — CID 106522803

IUPACmethyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C15H12N2O2S2/c1-8-7-21-13(15(18)19-2)11(8)12-9-5-3-4-6-10(9)14(20)17-16-12/h3-7H,1-2H3,(H,17,20)
InChIKeyHAARQBZLLJDPTJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.12
Rot. Bonds2

About methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate

methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate (PubChem CID 106522803) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate
PubChem CID106522803
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Namemethyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C15H12N2O2S2/c1-8-7-21-13(15(18)19-2)11(8)12-9-5-3-4-6-10(9)14(20)17-16-12/h3-7H,1-2H3,(H,17,20)
InChIKeyHAARQBZLLJDPTJ-UHFFFAOYSA-N
XLogP4.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.12
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 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
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-(6-chloro-2,5-dimethylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173186
methyl 4-methyl-3-(6-sulfanylidene-1H-pyrazin-2-yl)thiophene-2-carboxylate
CID 106522793
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
methyl 3-(6-methoxy-4-sulfanylidene-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522819
methyl 3-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522778
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-(3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172925
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172901
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate (CID 106522803) is methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1n[nH]c(=S)c2ccccc12.
What is the InChIKey of methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate?
The InChIKey is HAARQBZLLJDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-7-21-13(15(18)19-2)11(8)12-9-5-3-4-6-10(9)14(20)17-16-12/h3-7H,1-2H3,(H,17,20).
What are the key properties of methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate?
methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-sulfanylidene-3H-phthalazin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 106522803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).