5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde

C27H39NO2S2Si — CID 176889309

IUPAC5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCN(CCCCCCCO[Si](C)(C)C(C)(C)C)c1ccc(-c2cc3sc(C=O)cc3s2)cc1
InChIInChI=1S/C27H39NO2S2Si/c1-27(2,3)33(5,6)30-17-11-9-7-8-10-16-28(4)22-14-12-21(13-15-22)24-19-26-25(32-24)18-23(20-29)31-26/h12-15,18-20H,7-11,16-17H2,1-6H3
InChIKeyTWRIWDNPOAQPEF-UHFFFAOYSA-N
MW501.83 g/mol
LogP8.85
Rot. Bonds12

About 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde

5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde (PubChem CID 176889309) has the molecular formula C27H39NO2S2Si and a molecular weight of 501.83 g/mol. Its IUPAC name is 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde
PubChem CID176889309
Molecular FormulaC27H39NO2S2Si
Molecular Weight501.83 g/mol
Exact Mass501.22
IUPAC Name5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCN(CCCCCCCO[Si](C)(C)C(C)(C)C)c1ccc(-c2cc3sc(C=O)cc3s2)cc1
InChIInChI=1S/C27H39NO2S2Si/c1-27(2,3)33(5,6)30-17-11-9-7-8-10-16-28(4)22-14-12-21(13-15-22)24-19-26-25(32-24)18-23(20-29)31-26/h12-15,18-20H,7-11,16-17H2,1-6H3
InChIKeyTWRIWDNPOAQPEF-UHFFFAOYSA-N
XLogP8.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.83
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde (CID 176889309) is 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde is CN(CCCCCCCO[Si](C)(C)C(C)(C)C)c1ccc(-c2cc3sc(C=O)cc3s2)cc1.
What is the InChIKey of 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The InChIKey is TWRIWDNPOAQPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S2Si/c1-27(2,3)33(5,6)30-17-11-9-7-8-10-16-28(4)22-14-12-21(13-15-22)24-19-26-25(32-24)18-23(20-29)31-26/h12-15,18-20H,7-11,16-17H2,1-6H3.
What are the key properties of 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde?
5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde has a molecular weight of 501.83 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde is sourced from PubChem (CID 176889309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).