4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine

C29H28N2S — CID 176865406

IUPAC4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2c(C)c(C4CCC(C)(C)CC4)ccc23)cc2ccccc12
InChIInChI=1S/C29H28N2S/c1-18-23(20-12-14-29(2,3)15-13-20)10-11-24-26-28(32-27(18)24)25(30-17-31-26)22-9-8-19-6-4-5-7-21(19)16-22/h4-11,16-17,20H,12-15H2,1-3H3/i8D
InChIKeySFNDBRKWLWMQFA-BNEYPBHNSA-N
MW437.63 g/mol
LogP8.66
Rot. Bonds2

About 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine

4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176865406) has the molecular formula C29H28N2S and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176865406
Molecular FormulaC29H28N2S
Molecular Weight437.63 g/mol
Exact Mass437.20
IUPAC Name4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2c(C)c(C4CCC(C)(C)CC4)ccc23)cc2ccccc12
InChIInChI=1S/C29H28N2S/c1-18-23(20-12-14-29(2,3)15-13-20)10-11-24-26-28(32-27(18)24)25(30-17-31-26)22-9-8-19-6-4-5-7-21(19)16-22/h4-11,16-17,20H,12-15H2,1-3H3/i8D
InChIKeySFNDBRKWLWMQFA-BNEYPBHNSA-N
XLogP8.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
7-(4,4-dimethylcyclohexyl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 176865276
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
CID 163430215
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
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
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774710
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilylnaphthalen-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane
CID 176855311
2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
CID 155760218
6-(4-deuterio-7-methylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 176865416

Frequently Asked Questions

What is the IUPAC name of 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (CID 176865406) is 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1cc(-c2ncnc3c2sc2c(C)c(C4CCC(C)(C)CC4)ccc23)cc2ccccc12.
What is the InChIKey of 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SFNDBRKWLWMQFA-BNEYPBHNSA-N. The full InChI is InChI=1S/C29H28N2S/c1-18-23(20-12-14-29(2,3)15-13-20)10-11-24-26-28(32-27(18)24)25(30-17-31-26)22-9-8-19-6-4-5-7-21(19)16-22/h4-11,16-17,20H,12-15H2,1-3H3/i8D.
What are the key properties of 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 437.63 g/mol, XLogP of 8.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176865406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).