5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

C20H18O3S2 — CID 141257790

IUPAC5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1cc(-c2ccc(-c3ccc(C(=O)O)s3)s2)cc(CC)c1C=O
InChIInChI=1S/C20H18O3S2/c1-3-12-9-14(10-13(4-2)15(12)11-21)16-5-6-17(24-16)18-7-8-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeyFKUQOENFECYMMY-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.78
Rot. Bonds6

About 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 141257790) has the molecular formula C20H18O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID141257790
Molecular FormulaC20H18O3S2
Molecular Weight370.50 g/mol
Exact Mass370.07
IUPAC Name5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1cc(-c2ccc(-c3ccc(C(=O)O)s3)s2)cc(CC)c1C=O
InChIInChI=1S/C20H18O3S2/c1-3-12-9-14(10-13(4-2)15(12)11-21)16-5-6-17(24-16)18-7-8-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeyFKUQOENFECYMMY-UHFFFAOYSA-N
XLogP5.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (CID 141257790) is 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is CCc1cc(-c2ccc(-c3ccc(C(=O)O)s3)s2)cc(CC)c1C=O.
What is the InChIKey of 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is FKUQOENFECYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S2/c1-3-12-9-14(10-13(4-2)15(12)11-21)16-5-6-17(24-16)18-7-8-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141257790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).