[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane

C28H28F2N2SSi — CID 176623417

IUPAC[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C28H28F2N2SSi/c1-4-34(5-2,6-3)24-16-20(15-19-9-7-8-10-21(19)24)26-28-27(32-17-31-26)22-12-11-18(14-25(29)30)13-23(22)33-28/h7-13,15-17,25H,4-6,14H2,1-3H3
InChIKeyMWUMFAZCODJYKW-UHFFFAOYSA-N
MW490.70 g/mol
LogP8.19
Rot. Bonds7

About [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane

[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane (PubChem CID 176623417) has the molecular formula C28H28F2N2SSi and a molecular weight of 490.70 g/mol. Its IUPAC name is [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane.

Molecular Properties

Compound Name[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
PubChem CID176623417
Molecular FormulaC28H28F2N2SSi
Molecular Weight490.70 g/mol
Exact Mass490.17
IUPAC Name[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C28H28F2N2SSi/c1-4-34(5-2,6-3)24-16-20(15-19-9-7-8-10-21(19)24)26-28-27(32-17-31-26)22-12-11-18(14-25(29)30)13-23(22)33-28/h7-13,15-17,25H,4-6,14H2,1-3H3
InChIKeyMWUMFAZCODJYKW-UHFFFAOYSA-N
XLogP8.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176855323
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 176623428
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylgermane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 176623435
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
triethyl-[3-[6-(2-methylpropyl)dibenzothiophen-4-yl]naphthalen-1-yl]silane
CID 170932126
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
CID 177073375
trimethyl-[3-[6-(2-methylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]silane
CID 170932085
trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]furo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]silane
CID 176855366

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The IUPAC name of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane (CID 176623417) is [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane.
What is the SMILES notation for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The canonical SMILES for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane is CC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12.
What is the InChIKey of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The InChIKey is MWUMFAZCODJYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2SSi/c1-4-34(5-2,6-3)24-16-20(15-19-9-7-8-10-21(19)24)26-28-27(32-17-31-26)22-12-11-18(14-25(29)30)13-23(22)33-28/h7-13,15-17,25H,4-6,14H2,1-3H3.
What are the key properties of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane has a molecular weight of 490.70 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane is sourced from PubChem (CID 176623417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).