5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde

C25H35NO3S — CID 88856776

IUPAC5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCCCCO)c1
InChIInChI=1S/C25H35NO3S/c1-3-5-15-26(16-6-4-2)22-11-9-21(25(19-22)29-18-8-7-17-27)10-12-23-13-14-24(20-28)30-23/h9-14,19-20,27H,3-8,15-18H2,1-2H3/b12-10+
InChIKeyDZBOMZWSXHMJMH-ZRDIBKRKSA-N
MW429.63 g/mol
LogP6.29
Rot. Bonds15

About 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde

5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde (PubChem CID 88856776) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
PubChem CID88856776
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCCCCO)c1
InChIInChI=1S/C25H35NO3S/c1-3-5-15-26(16-6-4-2)22-11-9-21(25(19-22)29-18-8-7-17-27)10-12-23-13-14-24(20-28)30-23/h9-14,19-20,27H,3-8,15-18H2,1-2H3/b12-10+
InChIKeyDZBOMZWSXHMJMH-ZRDIBKRKSA-N
XLogP6.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
CID 123828799
5-[(E)-2-[4-[butyl(pentyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;N-butyl-N-pentyl-3-phenylmethoxy-4-(2-thiophen-2-ylethenyl)aniline;methane
CID 159259292
5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 86667556
5-[(E)-2-[4-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;tetrabutylazanium;fluoride
CID 162203969
4-[N-butyl-4-[(E)-2-[5-[(1E,3Z)-4,6-dimethyl-3-phenyl-5-(trifluoromethoxy)hepta-1,3,5-trienyl]thiophen-2-yl]ethenyl]-3-phenylmethoxyanilino]butan-1-ol
CID 88967914
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile
CID 160830062
2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile
CID 139375686
5-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
CID 161133111
(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203350
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909832
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88857469
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138594042

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde (CID 88856776) is 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde is CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCCCCO)c1.
What is the InChIKey of 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde?
The InChIKey is DZBOMZWSXHMJMH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-3-5-15-26(16-6-4-2)22-11-9-21(25(19-22)29-18-8-7-17-27)10-12-23-13-14-24(20-28)30-23/h9-14,19-20,27H,3-8,15-18H2,1-2H3/b12-10+.
What are the key properties of 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde?
5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde has a molecular weight of 429.63 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88856776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).