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

C33H30N2S — CID 176865278

IUPAC4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2c(C)c(-c4ccc(CC(C)(C)C)cc4C)ccc23)cc2ccccc12
InChIInChI=1S/C33H30N2S/c1-20-16-22(18-33(3,4)5)10-13-26(20)27-14-15-28-30-32(36-31(28)21(27)2)29(34-19-35-30)25-12-11-23-8-6-7-9-24(23)17-25/h6-17,19H,18H2,1-5H3/i11D
InChIKeyFZLVOTNTGZBDAJ-WORMITQPSA-N
MW487.69 g/mol
LogP9.54
Rot. Bonds3

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

4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176865278) has the molecular formula C33H30N2S and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176865278
Molecular FormulaC33H30N2S
Molecular Weight487.69 g/mol
Exact Mass487.22
IUPAC Name4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2c(C)c(-c4ccc(CC(C)(C)C)cc4C)ccc23)cc2ccccc12
InChIInChI=1S/C33H30N2S/c1-20-16-22(18-33(3,4)5)10-13-26(20)27-14-15-28-30-32(36-31(28)21(27)2)29(34-19-35-30)25-12-11-23-8-6-7-9-24(23)17-25/h6-17,19H,18H2,1-5H3/i11D
InChIKeyFZLVOTNTGZBDAJ-WORMITQPSA-N
XLogP9.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 176865351
4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865406
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
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
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
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
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
CID 164932074
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271

Frequently Asked Questions

What is the IUPAC name of 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine (CID 176865278) is 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1cc(-c2ncnc3c2sc2c(C)c(-c4ccc(CC(C)(C)C)cc4C)ccc23)cc2ccccc12.
What is the InChIKey of 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FZLVOTNTGZBDAJ-WORMITQPSA-N. The full InChI is InChI=1S/C33H30N2S/c1-20-16-22(18-33(3,4)5)10-13-26(20)27-14-15-28-30-32(36-31(28)21(27)2)29(34-19-35-30)25-12-11-23-8-6-7-9-24(23)17-25/h6-17,19H,18H2,1-5H3/i11D.
What are the key properties of 4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 487.69 g/mol, XLogP of 9.54, 3 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-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176865278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).