methyl 5-(4-methylphenyl)thiophene-2-carboxylate

C13H12O2S — CID 2760113

IUPACmethyl 5-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3
InChIKeyCMVNPQABPHBXIY-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.51
Rot. Bonds2

About methyl 5-(4-methylphenyl)thiophene-2-carboxylate

methyl 5-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 2760113) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID2760113
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namemethyl 5-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3
InChIKeyCMVNPQABPHBXIY-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)thiophene-2-carboxylate (CID 2760113) is methyl 5-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 5-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is CMVNPQABPHBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)thiophene-2-carboxylate?
methyl 5-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2760113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).