5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

C19H16O3S2 — CID 141257926

IUPAC5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(-c3ccc(C(=O)O)s3)s2)ccc(C=O)c1C
InChIInChI=1S/C19H16O3S2/c1-3-13-11(2)12(10-20)4-5-14(13)15-6-7-16(23-15)17-8-9-18(24-17)19(21)22/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyFBUOCHIKYWWNRK-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.53
Rot. Bonds5

About 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 141257926) has the molecular formula C19H16O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID141257926
Molecular FormulaC19H16O3S2
Molecular Weight356.47 g/mol
Exact Mass356.05
IUPAC Name5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(-c3ccc(C(=O)O)s3)s2)ccc(C=O)c1C
InChIInChI=1S/C19H16O3S2/c1-3-13-11(2)12(10-20)4-5-14(13)15-6-7-16(23-15)17-8-9-18(24-17)19(21)22/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyFBUOCHIKYWWNRK-UHFFFAOYSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.53
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-(2,3-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257831
3-ethyl-2-methyl-4-(5-thiophen-2-ylthiophen-2-yl)benzaldehyde
CID 141257903
5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257769
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
5-[5-(3,5-diethyl-4-formylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 141257790
3-ethyl-4-hydroxy-2-methylbenzaldehyde
CID 88956319
5-(3-formyl-4-pyridinyl)thiophene-2-carboxylic acid
CID 165474376
5-(3-chloro-2-methylphenyl)thiophene-2-carboxylic acid
CID 43153970
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438
5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid
CID 43153968
5-(3-methyl-1,2-thiazol-5-yl)thiophene-2-carboxylic acid
CID 131191331
5-[5-(4-carboxycyclopenta-1,3-dien-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 123326405

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (CID 141257926) is 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is CCc1c(-c2ccc(-c3ccc(C(=O)O)s3)s2)ccc(C=O)c1C.
What is the InChIKey of 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is FBUOCHIKYWWNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S2/c1-3-13-11(2)12(10-20)4-5-14(13)15-6-7-16(23-15)17-8-9-18(24-17)19(21)22/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-ethyl-4-formyl-3-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141257926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).