1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine

C20H13ClFN3OS — CID 123231845

IUPAC1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine
SMILESC/N=C/c1ccc(Oc2nc(-c3cccc(Cl)c3)nc3ccsc23)c(F)c1
InChIInChI=1S/C20H13ClFN3OS/c1-23-11-12-5-6-17(15(22)9-12)26-20-18-16(7-8-27-18)24-19(25-20)13-3-2-4-14(21)10-13/h2-11H,1H3/b23-11+
InChIKeyQOWUUBSWEOWEDS-FOKLQQMPSA-N
MW397.86 g/mol
LogP5.99
Rot. Bonds4

About 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine

1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine (PubChem CID 123231845) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine
PubChem CID123231845
Molecular FormulaC20H13ClFN3OS
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine
SMILESC/N=C/c1ccc(Oc2nc(-c3cccc(Cl)c3)nc3ccsc23)c(F)c1
InChIInChI=1S/C20H13ClFN3OS/c1-23-11-12-5-6-17(15(22)9-12)26-20-18-16(7-8-27-18)24-19(25-20)13-3-2-4-14(21)10-13/h2-11H,1H3/b23-11+
InChIKeyQOWUUBSWEOWEDS-FOKLQQMPSA-N
XLogP5.99
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine 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 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine?
The IUPAC name of 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine (CID 123231845) is 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine.
What is the SMILES notation for 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine?
The canonical SMILES for 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine is C/N=C/c1ccc(Oc2nc(-c3cccc(Cl)c3)nc3ccsc23)c(F)c1.
What is the InChIKey of 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine?
The InChIKey is QOWUUBSWEOWEDS-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c1-23-11-12-5-6-17(15(22)9-12)26-20-18-16(7-8-27-18)24-19(25-20)13-3-2-4-14(21)10-13/h2-11H,1H3/b23-11+.
What are the key properties of 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine?
1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine has a molecular weight of 397.86 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-N-methylmethanimine is sourced from PubChem (CID 123231845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).