3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile

C21H14FN3O2S2 — CID 60515613

IUPAC3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H14FN3O2S2/c22-15-6-4-14(5-7-15)17-12-29-20-18(17)19(26)24-21(25-20)28-9-8-27-16-3-1-2-13(10-16)11-23/h1-7,10,12H,8-9H2,(H,24,25,26)
InChIKeyCDQIGMUNNCPRQL-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.83
Rot. Bonds6

About 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 60515613) has the molecular formula C21H14FN3O2S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID60515613
Molecular FormulaC21H14FN3O2S2
Molecular Weight423.49 g/mol
Exact Mass423.05
IUPAC Name3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H14FN3O2S2/c22-15-6-4-14(5-7-15)17-12-29-20-18(17)19(26)24-21(25-20)28-9-8-27-16-3-1-2-13(10-16)11-23/h1-7,10,12H,8-9H2,(H,24,25,26)
InChIKeyCDQIGMUNNCPRQL-UHFFFAOYSA-N
XLogP4.83
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile 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-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile (CID 60515613) is 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1cccc(OCCSc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is CDQIGMUNNCPRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S2/c22-15-6-4-14(5-7-15)17-12-29-20-18(17)19(26)24-21(25-20)28-9-8-27-16-3-1-2-13(10-16)11-23/h1-7,10,12H,8-9H2,(H,24,25,26).
What are the key properties of 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 423.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60515613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).