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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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).