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

C52H60N2O6S2Si — CID 161133111

IUPAC5-[(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
SMILESCN(CCO)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO3SSi.C23H23NO3S/c1-29(2,3)35(5,6)33-19-18-30(4)25-14-12-24(13-15-26-16-17-27(21-31)34-26)28(20-25)32-22-23-10-8-7-9-11-23;1-24(13-14-25)20-9-7-19(8-10-21-11-12-22(16-26)28-21)23(15-20)27-17-18-5-3-2-4-6-18/h7-17,20-21H,18-19,22H2,1-6H3;2-12,15-16,25H,13-14,17H2,1H3/b15-13+;10-8+
InChIKeyUMLKHUCSVARYIK-QETTVVCNSA-N
MW901.28 g/mol
LogP12.51
Rot. Bonds20

About 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

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 (PubChem CID 161133111) has the molecular formula C52H60N2O6S2Si and a molecular weight of 901.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID161133111
Molecular FormulaC52H60N2O6S2Si
Molecular Weight901.28 g/mol
Exact Mass900.37
IUPAC Name5-[(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
SMILESCN(CCO)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H37NO3SSi.C23H23NO3S/c1-29(2,3)35(5,6)33-19-18-30(4)25-14-12-24(13-15-26-16-17-27(21-31)34-26)28(20-25)32-22-23-10-8-7-9-11-23;1-24(13-14-25)20-9-7-19(8-10-21-11-12-22(16-26)28-21)23(15-20)27-17-18-5-3-2-4-6-18/h7-17,20-21H,18-19,22H2,1-6H3;2-12,15-16,25H,13-14,17H2,1H3/b15-13+;10-8+
InChIKeyUMLKHUCSVARYIK-QETTVVCNSA-N
XLogP12.51
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.28
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCO)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is UMLKHUCSVARYIK-QETTVVCNSA-N. The full InChI is InChI=1S/C29H37NO3SSi.C23H23NO3S/c1-29(2,3)35(5,6)33-19-18-30(4)25-14-12-24(13-15-26-16-17-27(21-31)34-26)28(20-25)32-22-23-10-8-7-9-11-23;1-24(13-14-25)20-9-7-19(8-10-21-11-12-22(16-26)28-21)23(15-20)27-17-18-5-3-2-4-6-18/h7-17,20-21H,18-19,22H2,1-6H3;2-12,15-16,25H,13-14,17H2,1H3/b15-13+;10-8+.
What are the key properties of 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?
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 has a molecular weight of 901.28 g/mol, XLogP of 12.51, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161133111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).