4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid

C50H54N6O5S2Si2 — CID 162138430

IUPAC4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)sc23)c1.CC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C=O)cc4)sc23)c1
InChIInChI=1S/C25H27N3O3SSi.C25H27N3O2SSi/c1-25(2,3)33(4,5)31-19-8-6-7-18(13-19)28-23-22-20(26-15-27-23)14-21(32-22)16-9-11-17(12-10-16)24(29)30;1-25(2,3)32(4,5)30-20-8-6-7-19(13-20)28-24-23-21(26-16-27-24)14-22(31-23)18-11-9-17(15-29)10-12-18/h6-15H,1-5H3,(H,29,30)(H,26,27,28);6-16H,1-5H3,(H,26,27,28)
InChIKeyZJPINSMCOVREEI-UHFFFAOYSA-N
MW939.33 g/mol
LogP14.48
Rot. Bonds12

About 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid

4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid (PubChem CID 162138430) has the molecular formula C50H54N6O5S2Si2 and a molecular weight of 939.33 g/mol. Its IUPAC name is 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
PubChem CID162138430
Molecular FormulaC50H54N6O5S2Si2
Molecular Weight939.33 g/mol
Exact Mass938.31
IUPAC Name4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)sc23)c1.CC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C=O)cc4)sc23)c1
InChIInChI=1S/C25H27N3O3SSi.C25H27N3O2SSi/c1-25(2,3)33(4,5)31-19-8-6-7-18(13-19)28-23-22-20(26-15-27-23)14-21(32-22)16-9-11-17(12-10-16)24(29)30;1-25(2,3)32(4,5)30-20-8-6-7-19(13-20)28-24-23-21(26-16-27-24)14-22(31-23)18-11-9-17(15-29)10-12-18/h6-15H,1-5H3,(H,29,30)(H,26,27,28);6-16H,1-5H3,(H,26,27,28)
InChIKeyZJPINSMCOVREEI-UHFFFAOYSA-N
XLogP14.48
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.33
LogP ≤ 514.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid with MolForge

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Related Compounds

N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-(diethylaminomethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89438706
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89449345
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
4-[(E)-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10201235
N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 18383036
3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde
CID 167084503
4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 54206320
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
CID 89440737
6-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 155537576
3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
CID 54675330
3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25164206

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid (CID 162138430) is 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid is CC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C(=O)O)cc4)sc23)c1.CC(C)(C)[Si](C)(C)Oc1cccc(Nc2ncnc3cc(-c4ccc(C=O)cc4)sc23)c1.
What is the InChIKey of 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is ZJPINSMCOVREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3SSi.C25H27N3O2SSi/c1-25(2,3)33(4,5)31-19-8-6-7-18(13-19)28-23-22-20(26-15-27-23)14-21(32-22)16-9-11-17(12-10-16)24(29)30;1-25(2,3)32(4,5)30-20-8-6-7-19(13-20)28-24-23-21(26-16-27-24)14-22(31-23)18-11-9-17(15-29)10-12-18/h6-15H,1-5H3,(H,29,30)(H,26,27,28);6-16H,1-5H3,(H,26,27,28).
What are the key properties of 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 939.33 g/mol, XLogP of 14.48, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde;4-[4-[3-[tert-butyl(dimethyl)silyl]oxyanilino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 162138430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).