5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde

C25H35NO3S — CID 11362428

IUPAC5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
SMILESCCCCc1c(C=O)sc(/C=C/c2ccc(N(CCO)CCO)cc2)c1CCCC
InChIInChI=1S/C25H35NO3S/c1-3-5-7-22-23(8-6-4-2)25(19-29)30-24(22)14-11-20-9-12-21(13-10-20)26(15-17-27)16-18-28/h9-14,19,27-28H,3-8,15-18H2,1-2H3/b14-11+
InChIKeyBHGVHLLQHDQRRC-SDNWHVSQSA-N
MW429.63 g/mol
LogP5.21
Rot. Bonds14

About 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde

5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde (PubChem CID 11362428) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
PubChem CID11362428
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
SMILESCCCCc1c(C=O)sc(/C=C/c2ccc(N(CCO)CCO)cc2)c1CCCC
InChIInChI=1S/C25H35NO3S/c1-3-5-7-22-23(8-6-4-2)25(19-29)30-24(22)14-11-20-9-12-21(13-10-20)26(15-17-27)16-18-28/h9-14,19,27-28H,3-8,15-18H2,1-2H3/b14-11+
InChIKeyBHGVHLLQHDQRRC-SDNWHVSQSA-N
XLogP5.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
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

4-(dibutylamino)benzaldehyde
CID 605391
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
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 146625397
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
4-[butyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]amino]benzaldehyde
CID 87586742
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde?
The IUPAC name of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde (CID 11362428) is 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde is CCCCc1c(C=O)sc(/C=C/c2ccc(N(CCO)CCO)cc2)c1CCCC.
What is the InChIKey of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde?
The InChIKey is BHGVHLLQHDQRRC-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-3-5-7-22-23(8-6-4-2)25(19-29)30-24(22)14-11-20-9-12-21(13-10-20)26(15-17-27)16-18-28/h9-14,19,27-28H,3-8,15-18H2,1-2H3/b14-11+.
What are the key properties of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde?
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde has a molecular weight of 429.63 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde is sourced from PubChem (CID 11362428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).