1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione

C21H17FN2O3S — CID 53331541

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1F
InChIInChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-16(13)24-20(25)19-17(9-10-28-19)23(21(24)26)12-14-7-8-18(27-2)15(22)11-14/h3-11H,12H2,1-2H3
InChIKeyPOTSFVXWHPZHQD-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.72
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53331541) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53331541
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1F
InChIInChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-16(13)24-20(25)19-17(9-10-28-19)23(21(24)26)12-14-7-8-18(27-2)15(22)11-14/h3-11H,12H2,1-2H3
InChIKeyPOTSFVXWHPZHQD-UHFFFAOYSA-N
XLogP3.72
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331543
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53366620
3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331544
1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331598
3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 15992952
3-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22427932
3-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331601
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331619
3-(2-fluorophenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131210
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 53331541) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is POTSFVXWHPZHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-13-5-3-4-6-16(13)24-20(25)19-17(9-10-28-19)23(21(24)26)12-14-7-8-18(27-2)15(22)11-14/h3-11H,12H2,1-2H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).