(4-propanoylphenyl) thiophene-2-carboxylate

C14H12O3S — CID 811700

IUPAC(4-propanoylphenyl) thiophene-2-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C14H12O3S/c1-2-12(15)10-5-7-11(8-6-10)17-14(16)13-4-3-9-18-13/h3-9H,2H2,1H3
InChIKeyMZROYFBBXLZXKS-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.56
Rot. Bonds4

About (4-propanoylphenyl) thiophene-2-carboxylate

(4-propanoylphenyl) thiophene-2-carboxylate (PubChem CID 811700) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is (4-propanoylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-propanoylphenyl) thiophene-2-carboxylate
PubChem CID811700
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name(4-propanoylphenyl) thiophene-2-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C14H12O3S/c1-2-12(15)10-5-7-11(8-6-10)17-14(16)13-4-3-9-18-13/h3-9H,2H2,1H3
InChIKeyMZROYFBBXLZXKS-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
1-thiophen-2-ylpropan-1-one
CID 26179
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
(4-propanoylphenyl) propanoate
CID 19170728
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid
CID 143687006
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-propanoylphenyl) thiophene-2-carboxylate (CID 811700) is (4-propanoylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-propanoylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-propanoylphenyl) thiophene-2-carboxylate is CCC(=O)c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of (4-propanoylphenyl) thiophene-2-carboxylate?
The InChIKey is MZROYFBBXLZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-2-12(15)10-5-7-11(8-6-10)17-14(16)13-4-3-9-18-13/h3-9H,2H2,1H3.
What are the key properties of (4-propanoylphenyl) thiophene-2-carboxylate?
(4-propanoylphenyl) thiophene-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 811700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).