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

C13H12O2S — CID 162514563

IUPACmethyl 2-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1C
InChIInChI=1S/C13H12O2S/c1-9-12(13(14)15-2)11(8-16-9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyHFZJSWIXAUFSGT-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.51
Rot. Bonds2

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

methyl 2-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 162514563) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 2-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenylthiophene-3-carboxylate
PubChem CID162514563
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namemethyl 2-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1C
InChIInChI=1S/C13H12O2S/c1-9-12(13(14)15-2)11(8-16-9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyHFZJSWIXAUFSGT-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 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 2778225
methyl 4-amino-2-methylthiophene-3-carboxylate
CID 12710776
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-phenylthiophene-3-carboxylate (CID 162514563) is methyl 2-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1C.
What is the InChIKey of methyl 2-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is HFZJSWIXAUFSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-12(13(14)15-2)11(8-16-9)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of methyl 2-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-methyl-4-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 2-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 162514563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).