3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione

C22H16FN3O2S — CID 10111908

IUPAC3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccnc3)sc21
InChIInChI=1S/C22H16FN3O2S/c1-25-21-19(12-18(29-21)9-3-5-15-7-4-10-24-13-15)20(27)26(22(25)28)14-16-6-2-8-17(23)11-16/h2,4,6-8,10-13H,5,14H2,1H3
InChIKeyWSDVOWFCLOIMHX-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.94
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione

3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10111908) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10111908
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccnc3)sc21
InChIInChI=1S/C22H16FN3O2S/c1-25-21-19(12-18(29-21)9-3-5-15-7-4-10-24-13-15)20(27)26(22(25)28)14-16-6-2-8-17(23)11-16/h2,4,6-8,10-13H,5,14H2,1H3
InChIKeyWSDVOWFCLOIMHX-UHFFFAOYSA-N
XLogP2.94
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-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-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 10111908) is 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3cccnc3)sc21.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WSDVOWFCLOIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-25-21-19(12-18(29-21)9-3-5-15-7-4-10-24-13-15)20(27)26(22(25)28)14-16-6-2-8-17(23)11-16/h2,4,6-8,10-13H,5,14H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione?
3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 405.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10111908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).