methyl 4-methyl-2-phenylthiophene-3-carboxylate

C13H12O2S — CID 162514558

IUPACmethyl 4-methyl-2-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1-c1ccccc1
InChIInChI=1S/C13H12O2S/c1-9-8-16-12(11(9)13(14)15-2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyKSJQGXGNPRURFZ-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.51
Rot. Bonds2

About methyl 4-methyl-2-phenylthiophene-3-carboxylate

methyl 4-methyl-2-phenylthiophene-3-carboxylate (PubChem CID 162514558) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 4-methyl-2-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-phenylthiophene-3-carboxylate
PubChem CID162514558
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namemethyl 4-methyl-2-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1-c1ccccc1
InChIInChI=1S/C13H12O2S/c1-9-8-16-12(11(9)13(14)15-2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyKSJQGXGNPRURFZ-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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Related Compounds

methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 4-ethyl-5-phenylthiophene-3-carboxylate
CID 114748225
methyl 2-chloro-4-methylthiophene-3-carboxylate
CID 131063806
dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
CID 14546399
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate
CID 58191193
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
CID 54697154
methyl 1-methyl-5-oxo-3-phenyl-4H-pyrrolo[3,2-c][1,2]thiazole-6-carboxylate
CID 12981161
methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
CID 90386552

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-phenylthiophene-3-carboxylate (CID 162514558) is methyl 4-methyl-2-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-phenylthiophene-3-carboxylate is COC(=O)c1c(C)csc1-c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-phenylthiophene-3-carboxylate?
The InChIKey is KSJQGXGNPRURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-8-16-12(11(9)13(14)15-2)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of methyl 4-methyl-2-phenylthiophene-3-carboxylate?
methyl 4-methyl-2-phenylthiophene-3-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 4-methyl-2-phenylthiophene-3-carboxylate is sourced from PubChem (CID 162514558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).