ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate

C21H18O4S — CID 102140906

IUPACethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(C=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H18O4S/c1-3-25-21(23)19-18(14-9-11-16(24-2)12-10-14)17(13-22)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyGROGWPQCTSDAET-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.08
Rot. Bonds6

About ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate

ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate (PubChem CID 102140906) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
PubChem CID102140906
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Nameethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(C=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H18O4S/c1-3-25-21(23)19-18(14-9-11-16(24-2)12-10-14)17(13-22)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyGROGWPQCTSDAET-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 2-formyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291290
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 139041880
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate (CID 102140906) is ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(C=O)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate?
The InChIKey is GROGWPQCTSDAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-3-25-21(23)19-18(14-9-11-16(24-2)12-10-14)17(13-22)26-20(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate?
ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate is sourced from PubChem (CID 102140906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).