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

C32H36N2SSi — CID 176855323

IUPAC[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC4CCCC4)ccc23)cc2ccccc12
InChIInChI=1S/C32H36N2SSi/c1-4-36(5-2,6-3)29-20-25(19-24-13-9-10-14-26(24)29)30-32-31(34-21-33-30)27-16-15-23(18-28(27)35-32)17-22-11-7-8-12-22/h9-10,13-16,18-22H,4-8,11-12,17H2,1-3H3
InChIKeyDFULAFKTNUPQCE-UHFFFAOYSA-N
MW508.81 g/mol
LogP9.11
Rot. Bonds7

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

[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane (PubChem CID 176855323) has the molecular formula C32H36N2SSi and a molecular weight of 508.81 g/mol. Its IUPAC name is [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane.

Molecular Properties

Compound Name[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
PubChem CID176855323
Molecular FormulaC32H36N2SSi
Molecular Weight508.81 g/mol
Exact Mass508.24
IUPAC Name[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC4CCCC4)ccc23)cc2ccccc12
InChIInChI=1S/C32H36N2SSi/c1-4-36(5-2,6-3)29-20-25(19-24-13-9-10-14-26(24)29)30-32-31(34-21-33-30)27-16-15-23(18-28(27)35-32)17-22-11-7-8-12-22/h9-10,13-16,18-22H,4-8,11-12,17H2,1-3H3
InChIKeyDFULAFKTNUPQCE-UHFFFAOYSA-N
XLogP9.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 59.11
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-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176623417
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 145093982
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilylnaphthalen-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane
CID 176855311
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286163
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
triethyl-[3-[6-(2-methylpropyl)dibenzothiophen-4-yl]naphthalen-1-yl]silane
CID 170932126
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816028
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-methylnaphthalen-2-yl]-trimethylsilane
CID 176855201

Frequently Asked Questions

What is the IUPAC name of [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The IUPAC name of [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane (CID 176855323) is [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane.
What is the SMILES notation for [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The canonical SMILES for [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane is CC[Si](CC)(CC)c1cc(-c2ncnc3c2sc2cc(CC4CCCC4)ccc23)cc2ccccc12.
What is the InChIKey of [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
The InChIKey is DFULAFKTNUPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2SSi/c1-4-36(5-2,6-3)29-20-25(19-24-13-9-10-14-26(24)29)30-32-31(34-21-33-30)27-16-15-23(18-28(27)35-32)17-22-11-7-8-12-22/h9-10,13-16,18-22H,4-8,11-12,17H2,1-3H3.
What are the key properties of [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane?
[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane has a molecular weight of 508.81 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane is sourced from PubChem (CID 176855323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).