(4-acetylphenyl) thiophene-2-carboxylate

C13H10O3S — CID 766060

IUPAC(4-acetylphenyl) thiophene-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C13H10O3S/c1-9(14)10-4-6-11(7-5-10)16-13(15)12-3-2-8-17-12/h2-8H,1H3
InChIKeyUOXHTKNDPGGFCW-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.17
Rot. Bonds3

About (4-acetylphenyl) thiophene-2-carboxylate

(4-acetylphenyl) thiophene-2-carboxylate (PubChem CID 766060) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (4-acetylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) thiophene-2-carboxylate
PubChem CID766060
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(4-acetylphenyl) thiophene-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C13H10O3S/c1-9(14)10-4-6-11(7-5-10)16-13(15)12-3-2-8-17-12/h2-8H,1H3
InChIKeyUOXHTKNDPGGFCW-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.17
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

methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 3588737
4-Formyl-2-methoxyphenyl thiophene-2-carboxylate
CID 776772
2-(2-Thienyl)chromone
CID 240093
Ethyl 4-[5-(5-chloro-2-thienyl)-5-oxo-pentoxy]benzoate
CID 490091
Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
2-(2-Thiophenecarboxy)benzoic acid
CID 65838
(4-Cyanophenyl) 2-thiophen-3-ylacetate
CID 7741427
2-[5-(4-methoxybenzoyl)thiophen-2-yl]acetic Acid
CID 3509505
2,2,2-Trifluoro-1-[5-(4-methoxyphenyl)thiophen-2-yl]ethanone
CID 44543407
7-Methoxy-3-(thiophen-2-yl)coumarin
CID 54580315
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
3-(2-Thienyl)-2H-1-benzopyran-2-one
CID 14101461

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-acetylphenyl) thiophene-2-carboxylate (CID 766060) is (4-acetylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) thiophene-2-carboxylate is CC(=O)c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of (4-acetylphenyl) thiophene-2-carboxylate?
The InChIKey is UOXHTKNDPGGFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c1-9(14)10-4-6-11(7-5-10)16-13(15)12-3-2-8-17-12/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) thiophene-2-carboxylate?
(4-acetylphenyl) thiophene-2-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 766060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).