(3-methylphenyl) 5-methylthiophene-2-carboxylate

C13H12O2S — CID 129259656

IUPAC(3-methylphenyl) 5-methylthiophene-2-carboxylate
SMILESCc1cccc(OC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C13H12O2S/c1-9-4-3-5-11(8-9)15-13(14)12-7-6-10(2)16-12/h3-8H,1-2H3
InChIKeyMNWAFTPJXGECIK-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.58
Rot. Bonds2

About (3-methylphenyl) 5-methylthiophene-2-carboxylate

(3-methylphenyl) 5-methylthiophene-2-carboxylate (PubChem CID 129259656) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (3-methylphenyl) 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 5-methylthiophene-2-carboxylate
PubChem CID129259656
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(3-methylphenyl) 5-methylthiophene-2-carboxylate
SMILESCc1cccc(OC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C13H12O2S/c1-9-4-3-5-11(8-9)15-13(14)12-7-6-10(2)16-12/h3-8H,1-2H3
InChIKeyMNWAFTPJXGECIK-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612220
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
CID 55342775
5-methyl-N-[2-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 35768059
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
bis(3-methylphenyl) pentanedioate
CID 70246036
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
(3-methylphenyl) 6-aminopyridine-2-carboxylate
CID 117212817
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 5-methylthiophene-2-carboxylate?
The IUPAC name of (3-methylphenyl) 5-methylthiophene-2-carboxylate (CID 129259656) is (3-methylphenyl) 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) 5-methylthiophene-2-carboxylate?
The canonical SMILES for (3-methylphenyl) 5-methylthiophene-2-carboxylate is Cc1cccc(OC(=O)c2ccc(C)s2)c1.
What is the InChIKey of (3-methylphenyl) 5-methylthiophene-2-carboxylate?
The InChIKey is MNWAFTPJXGECIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-4-3-5-11(8-9)15-13(14)12-7-6-10(2)16-12/h3-8H,1-2H3.
What are the key properties of (3-methylphenyl) 5-methylthiophene-2-carboxylate?
(3-methylphenyl) 5-methylthiophene-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 129259656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).