1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H21FN2O2S — CID 15989070

IUPAC1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C23H21FN2O2S/c1-15-16(2)29-22-20(15)21(27)25(12-11-17-7-4-3-5-8-17)23(28)26(22)14-18-9-6-10-19(24)13-18/h3-10,13H,11-12,14H2,1-2H3
InChIKeySSIZDGJJAXGNDY-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.27
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989070) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15989070
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C23H21FN2O2S/c1-15-16(2)29-22-20(15)21(27)25(12-11-17-7-4-3-5-8-17)23(28)26(22)14-18-9-6-10-19(24)13-18/h3-10,13H,11-12,14H2,1-2H3
InChIKeySSIZDGJJAXGNDY-UHFFFAOYSA-N
XLogP4.27
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(3-hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 5282547
3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825264
1-[4-[5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 9939837
1-(4-(1-(2,6-Difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-ethylurea
CID 9961721
N-{4-[5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-6-yl]-phenyl}-propionamide
CID 10985312
3-Hydroxy-5-methyl-1-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11551001
3-(4-ethylphenyl)-1-(4-fluorobenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 15989121
1-[[1,2,3,4-Tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]carbonyl]-pyrrolidine
CID 5282546
N,N,3-trimethyl-2,4-dioxo-1-(propan-2-yl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 16102854
5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825250
3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825251
5-(cyclobutylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825252

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 15989070) is 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SSIZDGJJAXGNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-15-16(2)29-22-20(15)21(27)25(12-11-17-7-4-3-5-8-17)23(28)26(22)14-18-9-6-10-19(24)13-18/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).