phenacyl thiophene-2-carboxylate

C13H10O3S — CID 570654

IUPACphenacyl thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-11(10-5-2-1-3-6-10)9-16-13(15)12-7-4-8-17-12/h1-8H,9H2
InChIKeySGPCEFGITALHGC-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.79
Rot. Bonds4

About phenacyl thiophene-2-carboxylate

phenacyl thiophene-2-carboxylate (PubChem CID 570654) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is phenacyl thiophene-2-carboxylate.

Molecular Properties

Compound Namephenacyl thiophene-2-carboxylate
PubChem CID570654
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Namephenacyl thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H10O3S/c14-11(10-5-2-1-3-6-10)9-16-13(15)12-7-4-8-17-12/h1-8H,9H2
InChIKeySGPCEFGITALHGC-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Suprofen methyl ester
CID 3642305
Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
(2-Cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 3616687
5-Phenyl-3-thiophen-2-ylmethylene-3H-furan-2-one
CID 2251647
10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one
CID 2825162
Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3549325
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
2-(3-Methoxyphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218643
Phenacyl 2-thiophen-3-ylacetate
CID 2357912
Phenacyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2357917

Frequently Asked Questions

What is the IUPAC name of phenacyl thiophene-2-carboxylate?
The IUPAC name of phenacyl thiophene-2-carboxylate (CID 570654) is phenacyl thiophene-2-carboxylate.
What is the SMILES notation for phenacyl thiophene-2-carboxylate?
The canonical SMILES for phenacyl thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of phenacyl thiophene-2-carboxylate?
The InChIKey is SGPCEFGITALHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-11(10-5-2-1-3-6-10)9-16-13(15)12-7-4-8-17-12/h1-8H,9H2.
What are the key properties of phenacyl thiophene-2-carboxylate?
phenacyl thiophene-2-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl thiophene-2-carboxylate is sourced from PubChem (CID 570654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).