7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

C19H21NO3S — CID 146625397

IUPAC7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
SMILESCCN(CC)c1ccc(C=Cc2sc(C=O)c3c2OCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-3-20(4-2)15-8-5-14(6-9-15)7-10-16-18-19(17(13-21)24-16)23-12-11-22-18/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyQKKKDAKOYJWAKS-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.35
Rot. Bonds6

About 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde (PubChem CID 146625397) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde.

Molecular Properties

Compound Name7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
PubChem CID146625397
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
SMILESCCN(CC)c1ccc(C=Cc2sc(C=O)c3c2OCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-3-20(4-2)15-8-5-14(6-9-15)7-10-16-18-19(17(13-21)24-16)23-12-11-22-18/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyQKKKDAKOYJWAKS-UHFFFAOYSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-tert-butylsilyloxypropan-2-yl)-7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 131724398
4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 101398325
N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine
CID 11421746
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
CID 158727090
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
CID 11362428
4-[(E)-2-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 102038782
5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
CID 102200809
3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophene-2-carbaldehyde
CID 58609105
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 122629396
2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 11027931

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?
The IUPAC name of 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde (CID 146625397) is 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde.
What is the SMILES notation for 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?
The canonical SMILES for 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde is CCN(CC)c1ccc(C=Cc2sc(C=O)c3c2OCCO3)cc1.
What is the InChIKey of 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?
The InChIKey is QKKKDAKOYJWAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-20(4-2)15-8-5-14(6-9-15)7-10-16-18-19(17(13-21)24-16)23-12-11-22-18/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde?
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde has a molecular weight of 343.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde is sourced from PubChem (CID 146625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).