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

C21H17FN2O4S — CID 15992952

IUPAC3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)c1
InChIInChI=1S/C21H17FN2O4S/c1-27-15-9-14(10-16(11-15)28-2)24-20(25)19-18(7-8-29-19)23(21(24)26)12-13-5-3-4-6-17(13)22/h3-11H,12H2,1-2H3
InChIKeyLPBNRSZULNVLTF-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.42
Rot. Bonds5

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

3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 15992952) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID15992952
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)c1
InChIInChI=1S/C21H17FN2O4S/c1-27-15-9-14(10-16(11-15)28-2)24-20(25)19-18(7-8-29-19)23(21(24)26)12-13-5-3-4-6-17(13)22/h3-11H,12H2,1-2H3
InChIKeyLPBNRSZULNVLTF-UHFFFAOYSA-N
XLogP3.42
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 15992952) is 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(OC)cc(-n2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LPBNRSZULNVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-27-15-9-14(10-16(11-15)28-2)24-20(25)19-18(7-8-29-19)23(21(24)26)12-13-5-3-4-6-17(13)22/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 412.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15992952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).