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

C20H18O3S2 — CID 141257831

IUPAC5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(C=O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1CC
InChIInChI=1S/C20H18O3S2/c1-3-13-12(11-21)5-6-15(14(13)4-2)16-7-8-17(24-16)18-9-10-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeyIPLHUHVODJBISK-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.78
Rot. Bonds6

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

5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 141257831) has the molecular formula C20H18O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID141257831
Molecular FormulaC20H18O3S2
Molecular Weight370.50 g/mol
Exact Mass370.07
IUPAC Name5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(C=O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1CC
InChIInChI=1S/C20H18O3S2/c1-3-13-12(11-21)5-6-15(14(13)4-2)16-7-8-17(24-16)18-9-10-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeyIPLHUHVODJBISK-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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Related Compounds

5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257926
5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257769
5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257790
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
3-ethyl-2-methyl-4-(5-thiophen-2-ylthiophen-2-yl)benzaldehyde
CID 141257903
5-(3-formyl-4-pyridinyl)thiophene-2-carboxylic acid
CID 165474376
2,3-diethyl-4-hydroxybenzaldehyde
CID 88956337
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438
5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid
CID 43153968
5-[4-(1,1-difluoropropyl)phenyl]thiophene-2-carboxylic acid
CID 142940880
5-[5-(4-carboxycyclopenta-1,3-dien-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 123326405
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (CID 141257831) is 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is CCc1c(C=O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1CC.
What is the InChIKey of 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is IPLHUHVODJBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S2/c1-3-13-12(11-21)5-6-15(14(13)4-2)16-7-8-17(24-16)18-9-10-19(25-18)20(22)23/h5-11H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 5-[5-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-(2,3-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-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141257831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).