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

C22H14F2N2S — CID 176865376

IUPAC4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C22H14F2N2S/c23-19(24)10-13-5-8-17-18(9-13)27-22-20(25-12-26-21(17)22)16-7-6-14-3-1-2-4-15(14)11-16/h1-9,11-12,19H,10H2/i6D
InChIKeyDJQFEYDQXQRUSY-RAMDWTOOSA-N
MW377.44 g/mol
LogP6.47
Rot. Bonds3

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

4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176865376) has the molecular formula C22H14F2N2S and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176865376
Molecular FormulaC22H14F2N2S
Molecular Weight377.44 g/mol
Exact Mass377.09
IUPAC Name4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C22H14F2N2S/c23-19(24)10-13-5-8-17-18(9-13)27-22-20(25-12-26-21(17)22)16-7-6-14-3-1-2-4-15(14)11-16/h1-9,11-12,19H,10H2/i6D
InChIKeyDJQFEYDQXQRUSY-RAMDWTOOSA-N
XLogP6.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865406
[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176855323
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
[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
[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
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
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
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
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-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 176865376) is 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)cc2ccccc12.
What is the InChIKey of 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DJQFEYDQXQRUSY-RAMDWTOOSA-N. The full InChI is InChI=1S/C22H14F2N2S/c23-19(24)10-13-5-8-17-18(9-13)27-22-20(25-12-26-21(17)22)16-7-6-14-3-1-2-4-15(14)11-16/h1-9,11-12,19H,10H2/i6D.
What are the key properties of 4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 377.44 g/mol, XLogP of 6.47, 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-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176865376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).