phenacyl 3-methylthiophene-2-carboxylate

C14H12O3S — CID 2346602

IUPACphenacyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C14H12O3S/c1-10-7-8-18-13(10)14(16)17-9-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyZHGSSPMOOQTYOK-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.10
Rot. Bonds4

About phenacyl 3-methylthiophene-2-carboxylate

phenacyl 3-methylthiophene-2-carboxylate (PubChem CID 2346602) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is phenacyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namephenacyl 3-methylthiophene-2-carboxylate
PubChem CID2346602
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Namephenacyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C14H12O3S/c1-10-7-8-18-13(10)14(16)17-9-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyZHGSSPMOOQTYOK-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-methylthiophene-2-carboxylate?
The IUPAC name of phenacyl 3-methylthiophene-2-carboxylate (CID 2346602) is phenacyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for phenacyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for phenacyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-methylthiophene-2-carboxylate?
The InChIKey is ZHGSSPMOOQTYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-10-7-8-18-13(10)14(16)17-9-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of phenacyl 3-methylthiophene-2-carboxylate?
phenacyl 3-methylthiophene-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2346602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).