3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde

C21H16O2S — CID 141321570

IUPAC3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde
SMILESC/C(C(=O)c1ccccc1)=C(\c1ccccc1)c1ccsc1C=O
InChIInChI=1S/C21H16O2S/c1-15(21(23)17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)18-12-13-24-19(18)14-22/h2-14H,1H3/b20-15-
InChIKeyYJFLISHJRVFXTB-HKWRFOASSA-N
MW332.42 g/mol
LogP5.27
Rot. Bonds5

About 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde

3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde (PubChem CID 141321570) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde
PubChem CID141321570
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde
SMILESC/C(C(=O)c1ccccc1)=C(\c1ccccc1)c1ccsc1C=O
InChIInChI=1S/C21H16O2S/c1-15(21(23)17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)18-12-13-24-19(18)14-22/h2-14H,1H3/b20-15-
InChIKeyYJFLISHJRVFXTB-HKWRFOASSA-N
XLogP5.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
CID 173077000
2-formylthiophene-3-carboxylate
CID 40659665
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-(2-hydroxyphenyl)thiophene-2-carbaldehyde
CID 121218693
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005
3-(1-fluoroethenyl)thiophene-2-carbaldehyde
CID 87622588
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde?
The IUPAC name of 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde (CID 141321570) is 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde is C/C(C(=O)c1ccccc1)=C(\c1ccccc1)c1ccsc1C=O.
What is the InChIKey of 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde?
The InChIKey is YJFLISHJRVFXTB-HKWRFOASSA-N. The full InChI is InChI=1S/C21H16O2S/c1-15(21(23)17-10-6-3-7-11-17)20(16-8-4-2-5-9-16)18-12-13-24-19(18)14-22/h2-14H,1H3/b20-15-.
What are the key properties of 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde?
3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde has a molecular weight of 332.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 141321570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).